2-amino-5-[(4-methylcyclohexyl)amino]benzonitrile

C14H19N3 — CID 104963338

IUPAC2-amino-5-[(4-methylcyclohexyl)amino]benzonitrile
SMILESCC1CCC(Nc2ccc(N)c(C#N)c2)CC1
InChIInChI=1S/C14H19N3/c1-10-2-4-12(5-3-10)17-13-6-7-14(16)11(8-13)9-15/h6-8,10,12,17H,2-5,16H2,1H3
InChIKeyABMJLRPKRWSPDN-UHFFFAOYSA-N
MW229.33 g/mol
LogP3.13
Rot. Bonds2

About 2-amino-5-[(4-methylcyclohexyl)amino]benzonitrile

2-amino-5-[(4-methylcyclohexyl)amino]benzonitrile (PubChem CID 104963338) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 2-amino-5-[(4-methylcyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[(4-methylcyclohexyl)amino]benzonitrile
PubChem CID104963338
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name2-amino-5-[(4-methylcyclohexyl)amino]benzonitrile
SMILESCC1CCC(Nc2ccc(N)c(C#N)c2)CC1
InChIInChI=1S/C14H19N3/c1-10-2-4-12(5-3-10)17-13-6-7-14(16)11(8-13)9-15/h6-8,10,12,17H,2-5,16H2,1H3
InChIKeyABMJLRPKRWSPDN-UHFFFAOYSA-N
XLogP3.13
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 53.13
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-[(4-methylcyclohexyl)amino]benzonitrile?
The IUPAC name of 2-amino-5-[(4-methylcyclohexyl)amino]benzonitrile (CID 104963338) is 2-amino-5-[(4-methylcyclohexyl)amino]benzonitrile.
What is the SMILES notation for 2-amino-5-[(4-methylcyclohexyl)amino]benzonitrile?
The canonical SMILES for 2-amino-5-[(4-methylcyclohexyl)amino]benzonitrile is CC1CCC(Nc2ccc(N)c(C#N)c2)CC1.
What is the InChIKey of 2-amino-5-[(4-methylcyclohexyl)amino]benzonitrile?
The InChIKey is ABMJLRPKRWSPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-10-2-4-12(5-3-10)17-13-6-7-14(16)11(8-13)9-15/h6-8,10,12,17H,2-5,16H2,1H3.
What are the key properties of 2-amino-5-[(4-methylcyclohexyl)amino]benzonitrile?
2-amino-5-[(4-methylcyclohexyl)amino]benzonitrile has a molecular weight of 229.33 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4-methylcyclohexyl)amino]benzonitrile is sourced from PubChem (CID 104963338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).