4-chloro-2-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile

C16H21ClN2 — CID 43681600

IUPAC4-chloro-2-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
SMILESCC1CC(Nc2cc(Cl)ccc2C#N)CC(C)(C)C1
InChIInChI=1S/C16H21ClN2/c1-11-6-14(9-16(2,3)8-11)19-15-7-13(17)5-4-12(15)10-18/h4-5,7,11,14,19H,6,8-9H2,1-3H3
InChIKeyKFAZCHWMUWGZTC-UHFFFAOYSA-N
MW276.81 g/mol
LogP4.84
Rot. Bonds2

About 4-chloro-2-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile

4-chloro-2-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile (PubChem CID 43681600) has the molecular formula C16H21ClN2 and a molecular weight of 276.81 g/mol. Its IUPAC name is 4-chloro-2-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
PubChem CID43681600
Molecular FormulaC16H21ClN2
Molecular Weight276.81 g/mol
Exact Mass276.14
IUPAC Name4-chloro-2-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
SMILESCC1CC(Nc2cc(Cl)ccc2C#N)CC(C)(C)C1
InChIInChI=1S/C16H21ClN2/c1-11-6-14(9-16(2,3)8-11)19-15-7-13(17)5-4-12(15)10-18/h4-5,7,11,14,19H,6,8-9H2,1-3H3
InChIKeyKFAZCHWMUWGZTC-UHFFFAOYSA-N
XLogP4.84
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dichloro-N-(3,3,5-trimethylcyclohexyl)aniline
CID 63418656
5-chloro-2-ethoxy-N-(3,3,5-trimethylcyclohexyl)aniline
CID 63450861
3-bromo-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
CID 43722809
4-chloro-2-[(1,2-dimethylpiperidin-4-yl)amino]benzonitrile
CID 79033920
4-chloro-2-[(1-ethylpiperidin-4-yl)amino]benzonitrile
CID 43681516
3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
CID 78965082
4-chloro-2-(thian-4-ylamino)benzonitrile
CID 43681711
4-chloro-2-(spiro[4.5]decan-8-ylamino)benzonitrile
CID 114817293
4-chloro-2-[[3-(2-chlorophenyl)cyclobutyl]amino]benzonitrile
CID 43681675
4-chloro-3-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline
CID 43721505
4-chloro-2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]benzonitrile
CID 64686504
4-chloro-2-(5-oxaspiro[3.5]nonan-8-ylamino)benzonitrile
CID 79903296

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile?
The IUPAC name of 4-chloro-2-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile (CID 43681600) is 4-chloro-2-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile is CC1CC(Nc2cc(Cl)ccc2C#N)CC(C)(C)C1.
What is the InChIKey of 4-chloro-2-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile?
The InChIKey is KFAZCHWMUWGZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2/c1-11-6-14(9-16(2,3)8-11)19-15-7-13(17)5-4-12(15)10-18/h4-5,7,11,14,19H,6,8-9H2,1-3H3.
What are the key properties of 4-chloro-2-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile?
4-chloro-2-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile has a molecular weight of 276.81 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile is sourced from PubChem (CID 43681600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).