EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80445859

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80445859


InChI Key	MQWDISMNBYOLAB-UHFFFAOYSA-N
Smiles	CN(CCC(c1ccccc1)c1ccccc1)CC(C)(C)O
InChI	InChI=1S/C20H27NO/c1-20(2,22)16-21(3)15-14-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19,22H,14-16H2,1-3H3

InChI Key

MQWDISMNBYOLAB-UHFFFAOYSA-N

Smiles

CN(CCC(c1ccccc1)c1ccccc1)CC(C)(C)O

InChI

InChI=1S/C20H27NO/c1-20(2,22)16-21(3)15-14-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19,22H,14-16H2,1-3H3

Property Name	Value
Molecular Formula	C20H27N1O1
Molecular Weight	297.21
AlogP	3.91
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	23.47
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H27N1O1

Molecular Weight

297.21

AlogP

3.91

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

23.47

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	100442-33-9
NORMAN SUSDAT
PubChem	10851563
ChemSpider	9026857.0

Resources

Reference

CAS NUMBER

100442-33-9

NORMAN SUSDAT

PubChem

10851563

ChemSpider

9026857.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1-[(3,3-DIPHENYLPROPYL)(METHYL)AMINO]-2-METHYLPROPAN-2-OL

Structure

Physicochemical Descriptors

Cross References