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

C16H15ClN2O — CID 65021363

IUPAC2-[4-[(3-chloro-4-methoxyphenyl)methylamino]phenyl]acetonitrile
SMILESCOc1ccc(CNc2ccc(CC#N)cc2)cc1Cl
InChIInChI=1S/C16H15ClN2O/c1-20-16-7-4-13(10-15(16)17)11-19-14-5-2-12(3-6-14)8-9-18/h2-7,10,19H,8,11H2,1H3
InChIKeyNYVKLNGTRLSPHC-UHFFFAOYSA-N
MW286.76 g/mol
LogP4.03
Rot. Bonds5

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

2-[4-[(3-chloro-4-methoxyphenyl)methylamino]phenyl]acetonitrile (PubChem CID 65021363) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3-chloro-4-methoxyphenyl)methylamino]phenyl]acetonitrile
PubChem CID65021363
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name2-[4-[(3-chloro-4-methoxyphenyl)methylamino]phenyl]acetonitrile
SMILESCOc1ccc(CNc2ccc(CC#N)cc2)cc1Cl
InChIInChI=1S/C16H15ClN2O/c1-20-16-7-4-13(10-15(16)17)11-19-14-5-2-12(3-6-14)8-9-18/h2-7,10,19H,8,11H2,1H3
InChIKeyNYVKLNGTRLSPHC-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 43722167
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxyaniline
CID 107265945
N-[(3-chloro-4-methoxyphenyl)methyl]-4-methoxy-3-methylaniline
CID 65021575
N-[(3-chloro-4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline
CID 65022462
N-[(3-chloro-4-methoxyphenyl)methyl]-3,5-dimethoxyaniline
CID 65022418
N-[(3-chloro-4-methoxyphenyl)methyl]-4-thiophen-3-ylaniline
CID 90917753
2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile
CID 115129256
3-chloro-N-[4-(cyanomethyl)phenyl]-4-methoxybenzenesulfonamide
CID 2975219
5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756629
2-[4-[(2-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 43231857
5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65336304
N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxyaniline
CID 65022380

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]phenyl]acetonitrile (CID 65021363) is 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]phenyl]acetonitrile is COc1ccc(CNc2ccc(CC#N)cc2)cc1Cl.
What is the InChIKey of 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]phenyl]acetonitrile?
The InChIKey is NYVKLNGTRLSPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-20-16-7-4-13(10-15(16)17)11-19-14-5-2-12(3-6-14)8-9-18/h2-7,10,19H,8,11H2,1H3.
What are the key properties of 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]phenyl]acetonitrile?
2-[4-[(3-chloro-4-methoxyphenyl)methylamino]phenyl]acetonitrile has a molecular weight of 286.76 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chloro-4-methoxyphenyl)methylamino]phenyl]acetonitrile is sourced from PubChem (CID 65021363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).