3-amino-4-[(3,4-dimethylcyclohexyl)amino]benzonitrile

C15H21N3 — CID 64740902

IUPAC3-amino-4-[(3,4-dimethylcyclohexyl)amino]benzonitrile
SMILESCC1CCC(Nc2ccc(C#N)cc2N)CC1C
InChIInChI=1S/C15H21N3/c1-10-3-5-13(7-11(10)2)18-15-6-4-12(9-16)8-14(15)17/h4,6,8,10-11,13,18H,3,5,7,17H2,1-2H3
InChIKeyDBNTZCGLBCRFCO-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.38
Rot. Bonds2

About 3-amino-4-[(3,4-dimethylcyclohexyl)amino]benzonitrile

3-amino-4-[(3,4-dimethylcyclohexyl)amino]benzonitrile (PubChem CID 64740902) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-amino-4-[(3,4-dimethylcyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[(3,4-dimethylcyclohexyl)amino]benzonitrile
PubChem CID64740902
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name3-amino-4-[(3,4-dimethylcyclohexyl)amino]benzonitrile
SMILESCC1CCC(Nc2ccc(C#N)cc2N)CC1C
InChIInChI=1S/C15H21N3/c1-10-3-5-13(7-11(10)2)18-15-6-4-12(9-16)8-14(15)17/h4,6,8,10-11,13,18H,3,5,7,17H2,1-2H3
InChIKeyDBNTZCGLBCRFCO-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

3-amino-4-(cyclopropylamino)benzonitrile
CID 43517994
1-N-(3,4-dimethylcyclohexyl)-4-iodobenzene-1,2-diamine
CID 66082123
3-amino-4-[(4-hydroxycyclohexyl)amino]benzonitrile
CID 18509705
1-N-(3,4-dimethylcyclohexyl)-4-fluorobenzene-1,2-diamine
CID 64740874
3-amino-4-[(3,4-dimethylcyclohexyl)amino]benzamide
CID 64738505
2-amino-5-[(3,4-dimethylcyclohexyl)amino]benzonitrile
CID 113324010
3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzonitrile
CID 106182837
3-amino-4-(dicyclopropylmethylamino)benzonitrile
CID 54958712
4-amino-3-[(2,4-dimethylcyclohexyl)amino]benzonitrile
CID 113444213
1-N-(3,4-dimethylcyclohexyl)-4-methylbenzene-1,3-diamine
CID 64738718
3-bromo-4-[(3-ethylcyclopentyl)amino]benzonitrile
CID 64502119
4-amino-3-[(3,4-dimethylcyclohexyl)amino]-N-methylbenzenesulfonamide
CID 82901713

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3,4-dimethylcyclohexyl)amino]benzonitrile?
The IUPAC name of 3-amino-4-[(3,4-dimethylcyclohexyl)amino]benzonitrile (CID 64740902) is 3-amino-4-[(3,4-dimethylcyclohexyl)amino]benzonitrile.
What is the SMILES notation for 3-amino-4-[(3,4-dimethylcyclohexyl)amino]benzonitrile?
The canonical SMILES for 3-amino-4-[(3,4-dimethylcyclohexyl)amino]benzonitrile is CC1CCC(Nc2ccc(C#N)cc2N)CC1C.
What is the InChIKey of 3-amino-4-[(3,4-dimethylcyclohexyl)amino]benzonitrile?
The InChIKey is DBNTZCGLBCRFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-10-3-5-13(7-11(10)2)18-15-6-4-12(9-16)8-14(15)17/h4,6,8,10-11,13,18H,3,5,7,17H2,1-2H3.
What are the key properties of 3-amino-4-[(3,4-dimethylcyclohexyl)amino]benzonitrile?
3-amino-4-[(3,4-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 3-amino-4-[(3,4-dimethylcyclohexyl)amino]benzonitrile is sourced from PubChem (CID 64740902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).