4-amino-3-[(2,4-dimethylcyclohexyl)amino]benzonitrile

C15H21N3 — CID 113444213

IUPAC4-amino-3-[(2,4-dimethylcyclohexyl)amino]benzonitrile
SMILESCC1CCC(Nc2cc(C#N)ccc2N)C(C)C1
InChIInChI=1S/C15H21N3/c1-10-3-6-14(11(2)7-10)18-15-8-12(9-16)4-5-13(15)17/h4-5,8,10-11,14,18H,3,6-7,17H2,1-2H3
InChIKeyYNSZMRHSNRFFCW-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.38
Rot. Bonds2

About 4-amino-3-[(2,4-dimethylcyclohexyl)amino]benzonitrile

4-amino-3-[(2,4-dimethylcyclohexyl)amino]benzonitrile (PubChem CID 113444213) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-amino-3-[(2,4-dimethylcyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[(2,4-dimethylcyclohexyl)amino]benzonitrile
PubChem CID113444213
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name4-amino-3-[(2,4-dimethylcyclohexyl)amino]benzonitrile
SMILESCC1CCC(Nc2cc(C#N)ccc2N)C(C)C1
InChIInChI=1S/C15H21N3/c1-10-3-6-14(11(2)7-10)18-15-8-12(9-16)4-5-13(15)17/h4-5,8,10-11,14,18H,3,6-7,17H2,1-2H3
InChIKeyYNSZMRHSNRFFCW-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

4-[(2,4-dimethylcyclohexyl)amino]-3-fluorobenzonitrile
CID 63996520
5-amino-2-[(2,4-dimethylcyclohexyl)amino]benzonitrile
CID 63996057
3-[(2,4-dimethylcyclohexyl)amino]benzonitrile
CID 64776776
4-amino-3-[(2,4-dimethylcyclohexyl)amino]benzamide
CID 63993880
4-amino-3-[(2-propan-2-ylcyclohexyl)amino]benzonitrile
CID 104712194
2-[(2,4-dimethylcyclohexyl)amino]-5-fluorobenzonitrile
CID 63996705
3-N-(2,4-dimethylcyclohexyl)-2-methylbenzene-1,3-diamine
CID 63995449
2-bromo-1-N-(2,4-dimethylcyclohexyl)benzene-1,4-diamine
CID 63996256
4-N-(2,4-dimethylcyclohexyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 63994663
4-[1-[(2,4-dimethylcyclohexyl)amino]ethyl]benzonitrile
CID 63994071
3-amino-4-[(3,4-dimethylcyclohexyl)amino]benzonitrile
CID 64740902
tert-butyl 4-(2-amino-5-cyanoanilino)piperidine-1-carboxylate
CID 118209077

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2,4-dimethylcyclohexyl)amino]benzonitrile?
The IUPAC name of 4-amino-3-[(2,4-dimethylcyclohexyl)amino]benzonitrile (CID 113444213) is 4-amino-3-[(2,4-dimethylcyclohexyl)amino]benzonitrile.
What is the SMILES notation for 4-amino-3-[(2,4-dimethylcyclohexyl)amino]benzonitrile?
The canonical SMILES for 4-amino-3-[(2,4-dimethylcyclohexyl)amino]benzonitrile is CC1CCC(Nc2cc(C#N)ccc2N)C(C)C1.
What is the InChIKey of 4-amino-3-[(2,4-dimethylcyclohexyl)amino]benzonitrile?
The InChIKey is YNSZMRHSNRFFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-10-3-6-14(11(2)7-10)18-15-8-12(9-16)4-5-13(15)17/h4-5,8,10-11,14,18H,3,6-7,17H2,1-2H3.
What are the key properties of 4-amino-3-[(2,4-dimethylcyclohexyl)amino]benzonitrile?
4-amino-3-[(2,4-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 4-amino-3-[(2,4-dimethylcyclohexyl)amino]benzonitrile is sourced from PubChem (CID 113444213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).