5-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile

C15H19ClN2 — CID 63511523

IUPAC5-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile
SMILESCC1CCC(CNc2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C15H19ClN2/c1-11-2-4-12(5-3-11)10-18-15-7-6-14(16)8-13(15)9-17/h6-8,11-12,18H,2-5,10H2,1H3
InChIKeyLMISJOCJXHBBMO-UHFFFAOYSA-N
MW262.78 g/mol
LogP4.45
Rot. Bonds3

About 5-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile

5-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile (PubChem CID 63511523) has the molecular formula C15H19ClN2 and a molecular weight of 262.78 g/mol. Its IUPAC name is 5-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile
PubChem CID63511523
Molecular FormulaC15H19ClN2
Molecular Weight262.78 g/mol
Exact Mass262.12
IUPAC Name5-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile
SMILESCC1CCC(CNc2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C15H19ClN2/c1-11-2-4-12(5-3-11)10-18-15-7-6-14(16)8-13(15)9-17/h6-8,11-12,18H,2-5,10H2,1H3
InChIKeyLMISJOCJXHBBMO-UHFFFAOYSA-N
XLogP4.45
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 ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile
CID 63511847
2-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-5-chlorobenzonitrile
CID 133286018
5-amino-2-(cyclopentylmethylamino)benzonitrile
CID 61296175
2-(2-bicyclo[2.2.1]heptanylmethylamino)-5-chlorobenzonitrile
CID 63683697
5-chloro-2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]benzonitrile
CID 133337915
4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile
CID 63082092
4-chloro-2-[(3-hydroxycyclopentyl)methylamino]benzonitrile
CID 103269778
5-chloro-2-[2-(methylamino)ethylamino]benzonitrile
CID 62658191
5-methyl-2-(piperidin-4-ylmethylamino)benzonitrile
CID 107931532
5-chloro-2-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile
CID 63296830
5-chloro-2-(cyclopropylamino)benzonitrile
CID 62494157
5-chloro-2-[2-(cycloheptylamino)ethylamino]benzonitrile
CID 115306630

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile?
The IUPAC name of 5-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile (CID 63511523) is 5-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile?
The canonical SMILES for 5-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile is CC1CCC(CNc2ccc(Cl)cc2C#N)CC1.
What is the InChIKey of 5-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile?
The InChIKey is LMISJOCJXHBBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2/c1-11-2-4-12(5-3-11)10-18-15-7-6-14(16)8-13(15)9-17/h6-8,11-12,18H,2-5,10H2,1H3.
What are the key properties of 5-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile?
5-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile has a molecular weight of 262.78 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile is sourced from PubChem (CID 63511523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).