EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90194104

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90194104


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	YFBMJEBQWQBRQJ-UHFFFAOYSA-N
Smiles	Nc1ccc(cc1)N(c1ccccc1)c1ccc(N)cc1
InChI	InChI=1S/C18H17N3/c19-14-6-10-17(11-7-14)21(16-4-2-1-3-5-16)18-12-8-15(20)9-13-18/h1-13H,19-20H2

InChI Key

YFBMJEBQWQBRQJ-UHFFFAOYSA-N

Smiles

Nc1ccc(cc1)N(c1ccccc1)c1ccc(N)cc1

InChI

InChI=1S/C18H17N3/c19-14-6-10-17(11-7-14)21(16-4-2-1-3-5-16)18-12-8-15(20)9-13-18/h1-13H,19-20H2

Property Name	Value
Molecular Formula	C18H17N3
Molecular Weight	275.14
AlogP	4.32
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	55.28
Molecular species	None
Aromatic Rings	3.0
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H17N3

Molecular Weight

275.14

AlogP

4.32

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

55.28

Molecular species

None

Aromatic Rings

3.0

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	4117-90-2
NORMAN SUSDAT
PubChem	199391
ChemSpider	172588.0

Resources

Reference

CAS NUMBER

4117-90-2

NORMAN SUSDAT

PubChem

199391

ChemSpider

172588.0


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

1,4-BENZENEDIAMINE, N-(4-AMINOPHENYL)-N-PHENYL-

Structure

Physicochemical Descriptors

Cross References