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

C16H15ClN2 — CID 106816587

IUPAC4-[[(3-chloro-4-methylphenyl)methylamino]methyl]benzonitrile
SMILESCc1ccc(CNCc2ccc(C#N)cc2)cc1Cl
InChIInChI=1S/C16H15ClN2/c1-12-2-3-15(8-16(12)17)11-19-10-14-6-4-13(9-18)5-7-14/h2-8,19H,10-11H2,1H3
InChIKeyLAQIWRIXSBLCMQ-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.81
Rot. Bonds4

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

4-[[(3-chloro-4-methylphenyl)methylamino]methyl]benzonitrile (PubChem CID 106816587) has the molecular formula C16H15ClN2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 4-[[(3-chloro-4-methylphenyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3-chloro-4-methylphenyl)methylamino]methyl]benzonitrile
PubChem CID106816587
Molecular FormulaC16H15ClN2
Molecular Weight270.76 g/mol
Exact Mass270.09
IUPAC Name4-[[(3-chloro-4-methylphenyl)methylamino]methyl]benzonitrile
SMILESCc1ccc(CNCc2ccc(C#N)cc2)cc1Cl
InChIInChI=1S/C16H15ClN2/c1-12-2-3-15(8-16(12)17)11-19-10-14-6-4-13(9-18)5-7-14/h2-8,19H,10-11H2,1H3
InChIKeyLAQIWRIXSBLCMQ-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 65021424
1-(4-bromophenyl)-N-[(3-chloro-4-methylphenyl)methyl]methanamine
CID 106816098
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
N-[(3-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine
CID 106815995
N-[(3-chloro-4-methylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 106816801
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile
CID 60776869
4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile
CID 28643577
N-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 106816117
1-(3-chloro-4-methylphenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
CID 106816664
2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816229
2-chloro-5-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816335

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chloro-4-methylphenyl)methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[(3-chloro-4-methylphenyl)methylamino]methyl]benzonitrile (CID 106816587) is 4-[[(3-chloro-4-methylphenyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3-chloro-4-methylphenyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[(3-chloro-4-methylphenyl)methylamino]methyl]benzonitrile is Cc1ccc(CNCc2ccc(C#N)cc2)cc1Cl.
What is the InChIKey of 4-[[(3-chloro-4-methylphenyl)methylamino]methyl]benzonitrile?
The InChIKey is LAQIWRIXSBLCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2/c1-12-2-3-15(8-16(12)17)11-19-10-14-6-4-13(9-18)5-7-14/h2-8,19H,10-11H2,1H3.
What are the key properties of 4-[[(3-chloro-4-methylphenyl)methylamino]methyl]benzonitrile?
4-[[(3-chloro-4-methylphenyl)methylamino]methyl]benzonitrile has a molecular weight of 270.76 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chloro-4-methylphenyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 106816587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).