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

C15H19ClN2 — CID 63511847

IUPAC4-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile
SMILESCC1CCC(CNc2cc(Cl)ccc2C#N)CC1
InChIInChI=1S/C15H19ClN2/c1-11-2-4-12(5-3-11)10-18-15-8-14(16)7-6-13(15)9-17/h6-8,11-12,18H,2-5,10H2,1H3
InChIKeyGTNVUPUWWJMHCS-UHFFFAOYSA-N
MW262.78 g/mol
LogP4.45
Rot. Bonds3

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

4-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile (PubChem CID 63511847) has the molecular formula C15H19ClN2 and a molecular weight of 262.78 g/mol. Its IUPAC name is 4-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile
PubChem CID63511847
Molecular FormulaC15H19ClN2
Molecular Weight262.78 g/mol
Exact Mass262.12
IUPAC Name4-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile
SMILESCC1CCC(CNc2cc(Cl)ccc2C#N)CC1
InChIInChI=1S/C15H19ClN2/c1-11-2-4-12(5-3-11)10-18-15-8-14(16)7-6-13(15)9-17/h6-8,11-12,18H,2-5,10H2,1H3
InChIKeyGTNVUPUWWJMHCS-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

5-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile
CID 63511523
4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile
CID 63082092
4-chloro-2-[(3-hydroxycyclopentyl)methylamino]benzonitrile
CID 103269778
4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 62655811
4-chloro-2-(3-cyclopropylpropylamino)benzonitrile
CID 115637534
4-chloro-2-[(1,1-dioxothiolan-2-yl)methylamino]benzonitrile
CID 81039334
2-(2-bicyclo[2.2.1]heptanylmethylamino)-4-chlorobenzonitrile
CID 63683527
2-(cyclohexylmethylamino)-4-methylbenzonitrile
CID 62308973
4-chloro-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile
CID 63083817
4-chloro-2-(decylamino)benzonitrile
CID 64919418
4-chloro-2-N-(cyclopropylmethyl)benzene-1,2-diamine
CID 115468475
5-chloro-N-(cyclopropylmethyl)-2-methylsulfanylaniline
CID 130905382

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile (CID 63511847) is 4-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile is CC1CCC(CNc2cc(Cl)ccc2C#N)CC1.
What is the InChIKey of 4-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile?
The InChIKey is GTNVUPUWWJMHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2/c1-11-2-4-12(5-3-11)10-18-15-8-14(16)7-6-13(15)9-17/h6-8,11-12,18H,2-5,10H2,1H3.
What are the key properties of 4-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile?
4-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 4-chloro-2-[(4-methylcyclohexyl)methylamino]benzonitrile is sourced from PubChem (CID 63511847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).