3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile

C16H21ClN2 — CID 107807559

IUPAC3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile
SMILESCC(C)C1CCC(Nc2ccc(C#N)cc2Cl)CC1
InChIInChI=1S/C16H21ClN2/c1-11(2)13-4-6-14(7-5-13)19-16-8-3-12(10-18)9-15(16)17/h3,8-9,11,13-14,19H,4-7H2,1-2H3
InChIKeyNBWOHHBGIYIBLV-UHFFFAOYSA-N
MW276.81 g/mol
LogP4.84
Rot. Bonds3

About 3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile

3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile (PubChem CID 107807559) has the molecular formula C16H21ClN2 and a molecular weight of 276.81 g/mol. Its IUPAC name is 3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile
PubChem CID107807559
Molecular FormulaC16H21ClN2
Molecular Weight276.81 g/mol
Exact Mass276.14
IUPAC Name3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile
SMILESCC(C)C1CCC(Nc2ccc(C#N)cc2Cl)CC1
InChIInChI=1S/C16H21ClN2/c1-11(2)13-4-6-14(7-5-13)19-16-8-3-12(10-18)9-15(16)17/h3,8-9,11,13-14,19H,4-7H2,1-2H3
InChIKeyNBWOHHBGIYIBLV-UHFFFAOYSA-N
XLogP4.84
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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

3-chloro-4-[(4-methoxycyclohexyl)amino]benzonitrile
CID 107807193
4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile
CID 63092581
3-chloro-4-[(4-methylcycloheptyl)amino]benzonitrile
CID 107807300
4-bromo-2-chloro-N-(4-propan-2-ylcyclohexyl)aniline
CID 63423041
4-[(4-tert-butylcycloheptyl)amino]-3-chlorobenzonitrile
CID 107807566
3-chloro-4-(dicyclopropylmethylamino)benzonitrile
CID 63094126
3-chloro-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzonitrile
CID 65472772
3-chloro-4-[(3-methoxycyclohexyl)amino]benzonitrile
CID 107807263
4-[(3-aminocyclobutyl)amino]-3-chlorobenzonitrile
CID 63092112
4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzonitrile
CID 63092937
3-chloro-4-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]benzonitrile
CID 107807654
2-(2-chloro-4-cyanoanilino)-N-cyclopropylpropanamide
CID 113407706

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile (CID 107807559) is 3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile is CC(C)C1CCC(Nc2ccc(C#N)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile?
The InChIKey is NBWOHHBGIYIBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2/c1-11(2)13-4-6-14(7-5-13)19-16-8-3-12(10-18)9-15(16)17/h3,8-9,11,13-14,19H,4-7H2,1-2H3.
What are the key properties of 3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile?
3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile has a molecular weight of 276.81 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile is sourced from PubChem (CID 107807559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).