2-chloro-4-[[4-(methylamino)cyclohexyl]methyl]benzonitrile

C15H19ClN2 — CID 163995669

IUPAC2-chloro-4-[[4-(methylamino)cyclohexyl]methyl]benzonitrile
SMILESCNC1CCC(Cc2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C15H19ClN2/c1-18-14-6-3-11(4-7-14)8-12-2-5-13(10-17)15(16)9-12/h2,5,9,11,14,18H,3-4,6-8H2,1H3
InChIKeyUELUSESBYDASFD-UHFFFAOYSA-N
MW262.78 g/mol
LogP3.53
Rot. Bonds3

About 2-chloro-4-[[4-(methylamino)cyclohexyl]methyl]benzonitrile

2-chloro-4-[[4-(methylamino)cyclohexyl]methyl]benzonitrile (PubChem CID 163995669) has the molecular formula C15H19ClN2 and a molecular weight of 262.78 g/mol. Its IUPAC name is 2-chloro-4-[[4-(methylamino)cyclohexyl]methyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[4-(methylamino)cyclohexyl]methyl]benzonitrile
PubChem CID163995669
Molecular FormulaC15H19ClN2
Molecular Weight262.78 g/mol
Exact Mass262.12
IUPAC Name2-chloro-4-[[4-(methylamino)cyclohexyl]methyl]benzonitrile
SMILESCNC1CCC(Cc2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C15H19ClN2/c1-18-14-6-3-11(4-7-14)8-12-2-5-13(10-17)15(16)9-12/h2,5,9,11,14,18H,3-4,6-8H2,1H3
InChIKeyUELUSESBYDASFD-UHFFFAOYSA-N
XLogP3.53
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-chloro-4-fluorophenyl)methyl]-N-methylcyclopentan-1-amine
CID 103041633
N-methyl-4-[(6-methylnaphthalen-2-yl)methyl]cyclohexan-1-amine
CID 116926389
4-[(4-fluoro-3-methylphenyl)methyl]-N-methylcyclohexan-1-amine
CID 116926309
4-[(3-fluorophenyl)methyl]-N-methylcyclohexan-1-amine
CID 116926377
2-amino-5-[[4-(methylamino)cyclohexyl]methyl]benzenethiol
CID 116998405
4-[(4-tert-butylphenyl)methyl]-N-methylcyclohexan-1-amine
CID 116926303
4-tert-butyl-N-[4-[(4-cyano-3-methylphenyl)methyl]cyclohexyl]benzamide
CID 174171949
2-chloro-4-(cyclopropylmethyl)-1-fluorobenzene
CID 155293823
N-methyl-4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-amine
CID 116926358
2-methyl-4-[(1-methylpiperidin-4-yl)methyl]benzonitrile
CID 162438597
5-[[4-(methylamino)cyclohexyl]methyl]-1,3-dihydrobenzimidazol-2-one
CID 116926363
4-amino-2-chlorobenzonitrile;ethane
CID 144555120

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-(methylamino)cyclohexyl]methyl]benzonitrile?
The IUPAC name of 2-chloro-4-[[4-(methylamino)cyclohexyl]methyl]benzonitrile (CID 163995669) is 2-chloro-4-[[4-(methylamino)cyclohexyl]methyl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[4-(methylamino)cyclohexyl]methyl]benzonitrile?
The canonical SMILES for 2-chloro-4-[[4-(methylamino)cyclohexyl]methyl]benzonitrile is CNC1CCC(Cc2ccc(C#N)c(Cl)c2)CC1.
What is the InChIKey of 2-chloro-4-[[4-(methylamino)cyclohexyl]methyl]benzonitrile?
The InChIKey is UELUSESBYDASFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2/c1-18-14-6-3-11(4-7-14)8-12-2-5-13(10-17)15(16)9-12/h2,5,9,11,14,18H,3-4,6-8H2,1H3.
What are the key properties of 2-chloro-4-[[4-(methylamino)cyclohexyl]methyl]benzonitrile?
2-chloro-4-[[4-(methylamino)cyclohexyl]methyl]benzonitrile has a molecular weight of 262.78 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-(methylamino)cyclohexyl]methyl]benzonitrile is sourced from PubChem (CID 163995669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).