2-chloro-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile

C17H21ClN2 — CID 63423457

IUPAC2-chloro-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile
SMILESCC1(C)C2CCC1(C)C(Nc1ccc(C#N)c(Cl)c1)C2
InChIInChI=1S/C17H21ClN2/c1-16(2)12-6-7-17(16,3)15(8-12)20-13-5-4-11(10-19)14(18)9-13/h4-5,9,12,15,20H,6-8H2,1-3H3
InChIKeyMVRXGVSWLPPBAO-UHFFFAOYSA-N
MW288.82 g/mol
LogP4.84
Rot. Bonds2

About 2-chloro-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile

2-chloro-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile (PubChem CID 63423457) has the molecular formula C17H21ClN2 and a molecular weight of 288.82 g/mol. Its IUPAC name is 2-chloro-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile
PubChem CID63423457
Molecular FormulaC17H21ClN2
Molecular Weight288.82 g/mol
Exact Mass288.14
IUPAC Name2-chloro-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile
SMILESCC1(C)C2CCC1(C)C(Nc1ccc(C#N)c(Cl)c1)C2
InChIInChI=1S/C17H21ClN2/c1-16(2)12-6-7-17(16,3)15(8-12)20-13-5-4-11(10-19)14(18)9-13/h4-5,9,12,15,20H,6-8H2,1-3H3
InChIKeyMVRXGVSWLPPBAO-UHFFFAOYSA-N
XLogP4.84
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-dichloro-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]phenol
CID 107679442
2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzonitrile
CID 80692757
3-cyano-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenesulfonamide
CID 133320890
[3-(3-chloro-4-cyanoanilino)-4,4-dimethylcyclohexyl] methanesulfonate
CID 121317628
N-(5-chloro-2-methylphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 63420128
4-[(2-tert-butylcyclohexyl)amino]-2-chlorobenzonitrile
CID 43168410
N-(4-bromo-3-methoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 82857334
N-(2-bromo-4-chlorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 81264327
[4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]phenyl]urea
CID 63022469
2-chloro-4-[(1-methylcyclopropyl)methylamino]benzonitrile
CID 103725007
N-(2,4-dibromophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 63427171
2-chloro-4-[(2-hydroxycyclohexyl)amino]benzonitrile
CID 60883762

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile (CID 63423457) is 2-chloro-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile is CC1(C)C2CCC1(C)C(Nc1ccc(C#N)c(Cl)c1)C2.
What is the InChIKey of 2-chloro-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile?
The InChIKey is MVRXGVSWLPPBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2/c1-16(2)12-6-7-17(16,3)15(8-12)20-13-5-4-11(10-19)14(18)9-13/h4-5,9,12,15,20H,6-8H2,1-3H3.
What are the key properties of 2-chloro-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile?
2-chloro-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile has a molecular weight of 288.82 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 2-chloro-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzonitrile is sourced from PubChem (CID 63423457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).