2-[4-[(4-chloro-2-methylphenyl)methylamino]phenyl]acetonitrile

C16H15ClN2 — CID 104854012

IUPAC2-[4-[(4-chloro-2-methylphenyl)methylamino]phenyl]acetonitrile
SMILESCc1cc(Cl)ccc1CNc1ccc(CC#N)cc1
InChIInChI=1S/C16H15ClN2/c1-12-10-15(17)5-4-14(12)11-19-16-6-2-13(3-7-16)8-9-18/h2-7,10,19H,8,11H2,1H3
InChIKeyAAKIAAWHHGCCST-UHFFFAOYSA-N
MW270.76 g/mol
LogP4.33
Rot. Bonds4

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

2-[4-[(4-chloro-2-methylphenyl)methylamino]phenyl]acetonitrile (PubChem CID 104854012) has the molecular formula C16H15ClN2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 2-[4-[(4-chloro-2-methylphenyl)methylamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(4-chloro-2-methylphenyl)methylamino]phenyl]acetonitrile
PubChem CID104854012
Molecular FormulaC16H15ClN2
Molecular Weight270.76 g/mol
Exact Mass270.09
IUPAC Name2-[4-[(4-chloro-2-methylphenyl)methylamino]phenyl]acetonitrile
SMILESCc1cc(Cl)ccc1CNc1ccc(CC#N)cc1
InChIInChI=1S/C16H15ClN2/c1-12-10-15(17)5-4-14(12)11-19-16-6-2-13(3-7-16)8-9-18/h2-7,10,19H,8,11H2,1H3
InChIKeyAAKIAAWHHGCCST-UHFFFAOYSA-N
XLogP4.33
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-[(4-chloro-2-methylphenyl)methyl]-4-methylaniline
CID 114075337
2-[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]acetonitrile
CID 43722164
4-[[4-(cyanomethyl)anilino]methyl]-3-fluorobenzonitrile
CID 60716258
2-[4-[(2-fluorophenyl)methylamino]phenyl]acetonitrile
CID 43231833
2-[4-[(2,6-dichlorophenyl)methylamino]phenyl]acetonitrile
CID 43231843
2-[4-(cyanomethylamino)phenyl]acetonitrile
CID 60720877
2-[4-[(3-chloro-4-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 65021363
2-[4-(ethylamino)phenyl]acetonitrile
CID 43229025
N-[(4-chlorophenyl)methyl]-4-ethyl-3-methylaniline
CID 114250109
N-[(4-chloro-2-methylphenyl)methyl]-4-(1,3-oxazol-5-yl)aniline
CID 104854359
2-[4-[(2-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 43231857
N-[(4-chloro-2-methylphenyl)methyl]-3-(methoxymethyl)aniline
CID 104854025

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-2-methylphenyl)methylamino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(4-chloro-2-methylphenyl)methylamino]phenyl]acetonitrile (CID 104854012) is 2-[4-[(4-chloro-2-methylphenyl)methylamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(4-chloro-2-methylphenyl)methylamino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(4-chloro-2-methylphenyl)methylamino]phenyl]acetonitrile is Cc1cc(Cl)ccc1CNc1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-[(4-chloro-2-methylphenyl)methylamino]phenyl]acetonitrile?
The InChIKey is AAKIAAWHHGCCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2/c1-12-10-15(17)5-4-14(12)11-19-16-6-2-13(3-7-16)8-9-18/h2-7,10,19H,8,11H2,1H3.
What are the key properties of 2-[4-[(4-chloro-2-methylphenyl)methylamino]phenyl]acetonitrile?
2-[4-[(4-chloro-2-methylphenyl)methylamino]phenyl]acetonitrile has a molecular weight of 270.76 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-2-methylphenyl)methylamino]phenyl]acetonitrile is sourced from PubChem (CID 104854012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).