4-[[(3-propoxyphenyl)methylamino]methyl]benzonitrile

C18H20N2O — CID 60957812

IUPAC4-[[(3-propoxyphenyl)methylamino]methyl]benzonitrile
SMILESCCCOc1cccc(CNCc2ccc(C#N)cc2)c1
InChIInChI=1S/C18H20N2O/c1-2-10-21-18-5-3-4-17(11-18)14-20-13-16-8-6-15(12-19)7-9-16/h3-9,11,20H,2,10,13-14H2,1H3
InChIKeyVREZEWXCHOAVQA-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.64
Rot. Bonds7

About 4-[[(3-propoxyphenyl)methylamino]methyl]benzonitrile

4-[[(3-propoxyphenyl)methylamino]methyl]benzonitrile (PubChem CID 60957812) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-[[(3-propoxyphenyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3-propoxyphenyl)methylamino]methyl]benzonitrile
PubChem CID60957812
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name4-[[(3-propoxyphenyl)methylamino]methyl]benzonitrile
SMILESCCCOc1cccc(CNCc2ccc(C#N)cc2)c1
InChIInChI=1S/C18H20N2O/c1-2-10-21-18-5-3-4-17(11-18)14-20-13-16-8-6-15(12-19)7-9-16/h3-9,11,20H,2,10,13-14H2,1H3
InChIKeyVREZEWXCHOAVQA-UHFFFAOYSA-N
XLogP3.64
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[(3-propoxyphenyl)methylamino]methyl]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

3-bromo-4-[(3-propoxyphenyl)methylamino]benzonitrile
CID 63444091
1-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 60776460
3-[(3-propoxyanilino)methyl]benzonitrile
CID 43435811
N-[[3-(2-phenoxyethoxy)phenyl]methyl]-1-phenylmethanamine
CID 54797296
4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108791
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-propoxyphenyl)methanamine
CID 62539082
1-(4-fluorophenyl)-N-[(3-pentoxyphenyl)methyl]methanamine
CID 54803922
1-(4-tert-butylphenyl)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]methanamine
CID 54804575
N-[(3-butoxyphenyl)methyl]ethanamine
CID 43278316
N-[(2-methoxy-4-pyridinyl)methyl]-1-(3-propoxyphenyl)methanamine
CID 60957658
1-(3-cyanophenyl)-N-[(4-propoxyphenyl)methyl]methanesulfonamide
CID 87032785
N-[[3-(2-propoxyethoxy)phenyl]methyl]ethanamine
CID 62450058

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-propoxyphenyl)methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[(3-propoxyphenyl)methylamino]methyl]benzonitrile (CID 60957812) is 4-[[(3-propoxyphenyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3-propoxyphenyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[(3-propoxyphenyl)methylamino]methyl]benzonitrile is CCCOc1cccc(CNCc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[[(3-propoxyphenyl)methylamino]methyl]benzonitrile?
The InChIKey is VREZEWXCHOAVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-2-10-21-18-5-3-4-17(11-18)14-20-13-16-8-6-15(12-19)7-9-16/h3-9,11,20H,2,10,13-14H2,1H3.
What are the key properties of 4-[[(3-propoxyphenyl)methylamino]methyl]benzonitrile?
4-[[(3-propoxyphenyl)methylamino]methyl]benzonitrile has a molecular weight of 280.37 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-propoxyphenyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 60957812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).