2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]acetonitrile

C16H16N2O2 — CID 43722167

IUPAC2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]acetonitrile
SMILESCOc1cc(CNc2ccc(CC#N)cc2)ccc1O
InChIInChI=1S/C16H16N2O2/c1-20-16-10-13(4-7-15(16)19)11-18-14-5-2-12(3-6-14)8-9-17/h2-7,10,18-19H,8,11H2,1H3
InChIKeyINKPHGIJIHRVKR-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.08
Rot. Bonds5

About 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]acetonitrile

2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]acetonitrile (PubChem CID 43722167) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]acetonitrile
PubChem CID43722167
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]acetonitrile
SMILESCOc1cc(CNc2ccc(CC#N)cc2)ccc1O
InChIInChI=1S/C16H16N2O2/c1-20-16-10-13(4-7-15(16)19)11-18-14-5-2-12(3-6-14)8-9-17/h2-7,10,18-19H,8,11H2,1H3
InChIKeyINKPHGIJIHRVKR-UHFFFAOYSA-N
XLogP3.08
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]acetonitrile 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

2-methoxy-4-[(4-methylanilino)methyl]phenol
CID 4093534
2-[4-[(3-chloro-4-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 65021363
4-[(3-hydroxy-4-methoxyanilino)methyl]-2-methoxyphenol
CID 43743646
4-[[4-(dimethylamino)anilino]methyl]-2-methoxyphenol
CID 39371639
2-methoxy-4-[(3,4,5-trifluoroanilino)methyl]phenol
CID 62809836
2-[4-[(2-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 43231857
4-[(3-bromo-4-methylanilino)methyl]-2-methoxyphenol
CID 63333437
4-[(3,5-dichloro-4-fluoroanilino)methyl]-2-methoxyphenol
CID 107572501
4-[[(5-fluoro-3-pyridinyl)amino]methyl]-2-methoxyphenol
CID 114254373
3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 43722690
2-[(4-hydroxy-3-methoxyphenyl)methylamino]-4-methylphenol
CID 83320633
3-[(4-hydroxy-3-methoxyphenyl)methylamino]benzoic acid
CID 43217223

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]acetonitrile (CID 43722167) is 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]acetonitrile is COc1cc(CNc2ccc(CC#N)cc2)ccc1O.
What is the InChIKey of 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]acetonitrile?
The InChIKey is INKPHGIJIHRVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-20-16-10-13(4-7-15(16)19)11-18-14-5-2-12(3-6-14)8-9-17/h2-7,10,18-19H,8,11H2,1H3.
What are the key properties of 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]acetonitrile?
2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]acetonitrile has a molecular weight of 268.32 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]acetonitrile is sourced from PubChem (CID 43722167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).