2-amino-5-[(3,4-dimethylcyclohexyl)amino]benzonitrile

C15H21N3 — CID 113324010

IUPAC2-amino-5-[(3,4-dimethylcyclohexyl)amino]benzonitrile
SMILESCC1CCC(Nc2ccc(N)c(C#N)c2)CC1C
InChIInChI=1S/C15H21N3/c1-10-3-4-13(7-11(10)2)18-14-5-6-15(17)12(8-14)9-16/h5-6,8,10-11,13,18H,3-4,7,17H2,1-2H3
InChIKeySLYREXJOYPKYOU-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.38
Rot. Bonds2

About 2-amino-5-[(3,4-dimethylcyclohexyl)amino]benzonitrile

2-amino-5-[(3,4-dimethylcyclohexyl)amino]benzonitrile (PubChem CID 113324010) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-amino-5-[(3,4-dimethylcyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[(3,4-dimethylcyclohexyl)amino]benzonitrile
PubChem CID113324010
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name2-amino-5-[(3,4-dimethylcyclohexyl)amino]benzonitrile
SMILESCC1CCC(Nc2ccc(N)c(C#N)c2)CC1C
InChIInChI=1S/C15H21N3/c1-10-3-4-13(7-11(10)2)18-14-5-6-15(17)12(8-14)9-16/h5-6,8,10-11,13,18H,3-4,7,17H2,1-2H3
InChIKeySLYREXJOYPKYOU-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 2-amino-5-[(3,4-dimethylcyclohexyl)amino]benzonitrile?
The IUPAC name of 2-amino-5-[(3,4-dimethylcyclohexyl)amino]benzonitrile (CID 113324010) is 2-amino-5-[(3,4-dimethylcyclohexyl)amino]benzonitrile.
What is the SMILES notation for 2-amino-5-[(3,4-dimethylcyclohexyl)amino]benzonitrile?
The canonical SMILES for 2-amino-5-[(3,4-dimethylcyclohexyl)amino]benzonitrile is CC1CCC(Nc2ccc(N)c(C#N)c2)CC1C.
What is the InChIKey of 2-amino-5-[(3,4-dimethylcyclohexyl)amino]benzonitrile?
The InChIKey is SLYREXJOYPKYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-10-3-4-13(7-11(10)2)18-14-5-6-15(17)12(8-14)9-16/h5-6,8,10-11,13,18H,3-4,7,17H2,1-2H3.
What are the key properties of 2-amino-5-[(3,4-dimethylcyclohexyl)amino]benzonitrile?
2-amino-5-[(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 2-amino-5-[(3,4-dimethylcyclohexyl)amino]benzonitrile is sourced from PubChem (CID 113324010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).