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

C15H21N3 — CID 63996057

IUPAC5-amino-2-[(2,4-dimethylcyclohexyl)amino]benzonitrile
SMILESCC1CCC(Nc2ccc(N)cc2C#N)C(C)C1
InChIInChI=1S/C15H21N3/c1-10-3-5-14(11(2)7-10)18-15-6-4-13(17)8-12(15)9-16/h4,6,8,10-11,14,18H,3,5,7,17H2,1-2H3
InChIKeyUNDYBVWOHIZCKH-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.38
Rot. Bonds2

About 5-amino-2-[(2,4-dimethylcyclohexyl)amino]benzonitrile

5-amino-2-[(2,4-dimethylcyclohexyl)amino]benzonitrile (PubChem CID 63996057) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 5-amino-2-[(2,4-dimethylcyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[(2,4-dimethylcyclohexyl)amino]benzonitrile
PubChem CID63996057
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name5-amino-2-[(2,4-dimethylcyclohexyl)amino]benzonitrile
SMILESCC1CCC(Nc2ccc(N)cc2C#N)C(C)C1
InChIInChI=1S/C15H21N3/c1-10-3-5-14(11(2)7-10)18-15-6-4-13(17)8-12(15)9-16/h4,6,8,10-11,14,18H,3,5,7,17H2,1-2H3
InChIKeyUNDYBVWOHIZCKH-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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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2,4-dimethylcyclohexyl)amino]benzonitrile?
The IUPAC name of 5-amino-2-[(2,4-dimethylcyclohexyl)amino]benzonitrile (CID 63996057) is 5-amino-2-[(2,4-dimethylcyclohexyl)amino]benzonitrile.
What is the SMILES notation for 5-amino-2-[(2,4-dimethylcyclohexyl)amino]benzonitrile?
The canonical SMILES for 5-amino-2-[(2,4-dimethylcyclohexyl)amino]benzonitrile is CC1CCC(Nc2ccc(N)cc2C#N)C(C)C1.
What is the InChIKey of 5-amino-2-[(2,4-dimethylcyclohexyl)amino]benzonitrile?
The InChIKey is UNDYBVWOHIZCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-10-3-5-14(11(2)7-10)18-15-6-4-13(17)8-12(15)9-16/h4,6,8,10-11,14,18H,3,5,7,17H2,1-2H3.
What are the key properties of 5-amino-2-[(2,4-dimethylcyclohexyl)amino]benzonitrile?
5-amino-2-[(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 5-amino-2-[(2,4-dimethylcyclohexyl)amino]benzonitrile is sourced from PubChem (CID 63996057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).