5-amino-2-[(2,3-dimethylcyclohexyl)amino]benzonitrile

C15H21N3 — CID 61295781

IUPAC5-amino-2-[(2,3-dimethylcyclohexyl)amino]benzonitrile
SMILESCC1CCCC(Nc2ccc(N)cc2C#N)C1C
InChIInChI=1S/C15H21N3/c1-10-4-3-5-14(11(10)2)18-15-7-6-13(17)8-12(15)9-16/h6-8,10-11,14,18H,3-5,17H2,1-2H3
InChIKeyQQELLRFEQWHEGT-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.38
Rot. Bonds2

About 5-amino-2-[(2,3-dimethylcyclohexyl)amino]benzonitrile

5-amino-2-[(2,3-dimethylcyclohexyl)amino]benzonitrile (PubChem CID 61295781) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 5-amino-2-[(2,3-dimethylcyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[(2,3-dimethylcyclohexyl)amino]benzonitrile
PubChem CID61295781
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name5-amino-2-[(2,3-dimethylcyclohexyl)amino]benzonitrile
SMILESCC1CCCC(Nc2ccc(N)cc2C#N)C1C
InChIInChI=1S/C15H21N3/c1-10-4-3-5-14(11(10)2)18-15-7-6-13(17)8-12(15)9-16/h6-8,10-11,14,18H,3-5,17H2,1-2H3
InChIKeyQQELLRFEQWHEGT-UHFFFAOYSA-N
XLogP3.38
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(2,3-dimethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
CID 43153542
2-chloro-1-N-(2,3-dimethylcyclohexyl)benzene-1,4-diamine
CID 43115465
5-amino-2-[(2,4-dimethylcyclohexyl)amino]benzonitrile
CID 63996057
5-amino-2-[(1,3-dimethylpiperidin-4-yl)amino]benzonitrile
CID 114503043
5-chloro-2-[(2,3-dimethylcyclopentyl)amino]benzonitrile
CID 64908917
2-bromo-4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzonitrile
CID 107533085
2-[(2-methylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
CID 43331072
1-N-(2,3-dimethylcyclohexyl)-4-fluorobenzene-1,2-diamine
CID 43115458
5-amino-2-[(3-ethylcyclohexyl)amino]benzonitrile
CID 64749210
5-amino-2-[(4-hydroxycyclohexyl)amino]benzonitrile
CID 61286168
2-[(2-methylcyclohexyl)amino]benzonitrile
CID 43178607
4-[(2,3-dimethylcyclohexyl)amino]benzonitrile
CID 43079582

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2,3-dimethylcyclohexyl)amino]benzonitrile?
The IUPAC name of 5-amino-2-[(2,3-dimethylcyclohexyl)amino]benzonitrile (CID 61295781) is 5-amino-2-[(2,3-dimethylcyclohexyl)amino]benzonitrile.
What is the SMILES notation for 5-amino-2-[(2,3-dimethylcyclohexyl)amino]benzonitrile?
The canonical SMILES for 5-amino-2-[(2,3-dimethylcyclohexyl)amino]benzonitrile is CC1CCCC(Nc2ccc(N)cc2C#N)C1C.
What is the InChIKey of 5-amino-2-[(2,3-dimethylcyclohexyl)amino]benzonitrile?
The InChIKey is QQELLRFEQWHEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-10-4-3-5-14(11(10)2)18-15-7-6-13(17)8-12(15)9-16/h6-8,10-11,14,18H,3-5,17H2,1-2H3.
What are the key properties of 5-amino-2-[(2,3-dimethylcyclohexyl)amino]benzonitrile?
5-amino-2-[(2,3-dimethylcyclohexyl)amino]benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2,3-dimethylcyclohexyl)amino]benzonitrile is sourced from PubChem (CID 61295781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).