3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]benzonitrile

C17H18N2O2 — CID 60721678

IUPAC3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]benzonitrile
SMILESCc1ccc(OCC(O)CNc2cccc(C#N)c2)cc1
InChIInChI=1S/C17H18N2O2/c1-13-5-7-17(8-6-13)21-12-16(20)11-19-15-4-2-3-14(9-15)10-18/h2-9,16,19-20H,11-12H2,1H3
InChIKeyOTIVDPURCDUBIE-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.72
Rot. Bonds6

About 3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]benzonitrile

3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]benzonitrile (PubChem CID 60721678) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]benzonitrile
PubChem CID60721678
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]benzonitrile
SMILESCc1ccc(OCC(O)CNc2cccc(C#N)c2)cc1
InChIInChI=1S/C17H18N2O2/c1-13-5-7-17(8-6-13)21-12-16(20)11-19-15-4-2-3-14(9-15)10-18/h2-9,16,19-20H,11-12H2,1H3
InChIKeyOTIVDPURCDUBIE-UHFFFAOYSA-N
XLogP2.72
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,5-dimethylanilino)-3-(4-methylphenoxy)propan-2-ol
CID 60720370
1-(4-fluorophenoxy)-3-(3-methylanilino)propan-2-ol
CID 60719889
(2R)-1-(3,4-dimethylanilino)-3-[4-[(2R)-3-(3,4-dimethylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 1362683
3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile
CID 61166644
1-(4-fluorophenoxy)-3-(3-methoxyanilino)propan-2-ol
CID 60719805
1-(3-bromoanilino)-3-(4-methoxyphenoxy)propan-2-ol
CID 60719999
3-[[(2S)-2-methylbutyl]amino]benzonitrile
CID 28615968
1-(3-bromoanilino)-3-(3-methylphenoxy)propan-2-ol
CID 60898164
3-[[2-hydroxy-3-(3-methylcyclohexyl)oxypropyl]amino]benzonitrile
CID 60896645
1-(4-bromophenoxy)-3-(3-ethylanilino)propan-2-ol
CID 60720359
1-anilino-3-(4-methoxyphenoxy)propan-2-ol
CID 45153561
3-(2,3-dimethylbutylamino)benzonitrile
CID 102816588

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]benzonitrile?
The IUPAC name of 3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]benzonitrile (CID 60721678) is 3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]benzonitrile.
What is the SMILES notation for 3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]benzonitrile?
The canonical SMILES for 3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]benzonitrile is Cc1ccc(OCC(O)CNc2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]benzonitrile?
The InChIKey is OTIVDPURCDUBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-13-5-7-17(8-6-13)21-12-16(20)11-19-15-4-2-3-14(9-15)10-18/h2-9,16,19-20H,11-12H2,1H3.
What are the key properties of 3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]benzonitrile?
3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]benzonitrile has a molecular weight of 282.34 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]benzonitrile is sourced from PubChem (CID 60721678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).