4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile

C16H15ClN2O — CID 65021424

IUPAC4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile
SMILESCOc1ccc(CNCc2ccc(C#N)cc2)cc1Cl
InChIInChI=1S/C16H15ClN2O/c1-20-16-7-6-14(8-15(16)17)11-19-10-13-4-2-12(9-18)3-5-13/h2-8,19H,10-11H2,1H3
InChIKeyHMIZCYXTQHHJBF-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.51
Rot. Bonds5

About 4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile

4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile (PubChem CID 65021424) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile
PubChem CID65021424
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile
SMILESCOc1ccc(CNCc2ccc(C#N)cc2)cc1Cl
InChIInChI=1S/C16H15ClN2O/c1-20-16-7-6-14(8-15(16)17)11-19-10-13-4-2-12(9-18)3-5-13/h2-8,19H,10-11H2,1H3
InChIKeyHMIZCYXTQHHJBF-UHFFFAOYSA-N
XLogP3.51
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106787146
4-[[(3-chloro-4-methylphenyl)methylamino]methyl]benzonitrile
CID 106816587
3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile
CID 65021412
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-chloro-4-methoxyphenyl)methanamine
CID 65021339
[(3-chloro-4-methoxyphenyl)methylamino]methanol
CID 115228943
[(3-chloro-4-methoxyphenyl)methylamino]methanethiol
CID 115227883
2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile
CID 115129256
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)methanamine
CID 65022037
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 132843627
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 132843684
4-[(3,4-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 104848048

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile (CID 65021424) is 4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile is COc1ccc(CNCc2ccc(C#N)cc2)cc1Cl.
What is the InChIKey of 4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile?
The InChIKey is HMIZCYXTQHHJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-20-16-7-6-14(8-15(16)17)11-19-10-13-4-2-12(9-18)3-5-13/h2-8,19H,10-11H2,1H3.
What are the key properties of 4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile?
4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile has a molecular weight of 286.76 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 65021424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).