4-[(2-tert-butylcyclohexyl)amino]-2-chlorobenzonitrile

C17H23ClN2 — CID 43168410

IUPAC4-[(2-tert-butylcyclohexyl)amino]-2-chlorobenzonitrile
SMILESCC(C)(C)C1CCCCC1Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H23ClN2/c1-17(2,3)14-6-4-5-7-16(14)20-13-9-8-12(11-19)15(18)10-13/h8-10,14,16,20H,4-7H2,1-3H3
InChIKeyDPZXJBVRDLQWSL-UHFFFAOYSA-N
MW290.84 g/mol
LogP5.23
Rot. Bonds2

About 4-[(2-tert-butylcyclohexyl)amino]-2-chlorobenzonitrile

4-[(2-tert-butylcyclohexyl)amino]-2-chlorobenzonitrile (PubChem CID 43168410) has the molecular formula C17H23ClN2 and a molecular weight of 290.84 g/mol. Its IUPAC name is 4-[(2-tert-butylcyclohexyl)amino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(2-tert-butylcyclohexyl)amino]-2-chlorobenzonitrile
PubChem CID43168410
Molecular FormulaC17H23ClN2
Molecular Weight290.84 g/mol
Exact Mass290.15
IUPAC Name4-[(2-tert-butylcyclohexyl)amino]-2-chlorobenzonitrile
SMILESCC(C)(C)C1CCCCC1Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H23ClN2/c1-17(2,3)14-6-4-5-7-16(14)20-13-9-8-12(11-19)15(18)10-13/h8-10,14,16,20H,4-7H2,1-3H3
InChIKeyDPZXJBVRDLQWSL-UHFFFAOYSA-N
XLogP5.23
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.84
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-[(2-hydroxycyclohexyl)amino]benzonitrile
CID 60883762
N-(2-tert-butylcyclohexyl)-3,4-difluoroaniline
CID 43095485
2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzonitrile
CID 80692757
2-chloro-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile
CID 63423457
N-(2-tert-butylcyclohexyl)aniline
CID 43100698
4-[(2-methylcyclopentyl)amino]benzene-1,2-dicarbonitrile
CID 107788162
N-(2-tert-butylcyclohexyl)-2,4-dichloroaniline
CID 55199009
4-[[2-(aminomethyl)cyclohexyl]amino]-2-methylbenzonitrile
CID 81278602
2-chloro-4-[[(1R)-1-cyclopropylethyl]amino]benzonitrile
CID 93300791
1-(3-chloro-4-cyanophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111636109
N-[4-[(2-tert-butylcyclohexyl)amino]phenyl]acetamide
CID 43097277
2-chloro-4-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]benzonitrile
CID 95778489

Frequently Asked Questions

What is the IUPAC name of 4-[(2-tert-butylcyclohexyl)amino]-2-chlorobenzonitrile?
The IUPAC name of 4-[(2-tert-butylcyclohexyl)amino]-2-chlorobenzonitrile (CID 43168410) is 4-[(2-tert-butylcyclohexyl)amino]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[(2-tert-butylcyclohexyl)amino]-2-chlorobenzonitrile?
The canonical SMILES for 4-[(2-tert-butylcyclohexyl)amino]-2-chlorobenzonitrile is CC(C)(C)C1CCCCC1Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 4-[(2-tert-butylcyclohexyl)amino]-2-chlorobenzonitrile?
The InChIKey is DPZXJBVRDLQWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2/c1-17(2,3)14-6-4-5-7-16(14)20-13-9-8-12(11-19)15(18)10-13/h8-10,14,16,20H,4-7H2,1-3H3.
What are the key properties of 4-[(2-tert-butylcyclohexyl)amino]-2-chlorobenzonitrile?
4-[(2-tert-butylcyclohexyl)amino]-2-chlorobenzonitrile has a molecular weight of 290.84 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-tert-butylcyclohexyl)amino]-2-chlorobenzonitrile is sourced from PubChem (CID 43168410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).