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

C15H21N3 — CID 113323918

IUPAC2-amino-5-[methyl-(2-methylcyclohexyl)amino]benzonitrile
SMILESCC1CCCCC1N(C)c1ccc(N)c(C#N)c1
InChIInChI=1S/C15H21N3/c1-11-5-3-4-6-15(11)18(2)13-7-8-14(17)12(9-13)10-16/h7-9,11,15H,3-6,17H2,1-2H3
InChIKeyDNPQFEPEMQLHJR-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.16
Rot. Bonds2

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

2-amino-5-[methyl-(2-methylcyclohexyl)amino]benzonitrile (PubChem CID 113323918) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-amino-5-[methyl-(2-methylcyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[methyl-(2-methylcyclohexyl)amino]benzonitrile
PubChem CID113323918
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name2-amino-5-[methyl-(2-methylcyclohexyl)amino]benzonitrile
SMILESCC1CCCCC1N(C)c1ccc(N)c(C#N)c1
InChIInChI=1S/C15H21N3/c1-11-5-3-4-6-15(11)18(2)13-7-8-14(17)12(9-13)10-16/h7-9,11,15H,3-6,17H2,1-2H3
InChIKeyDNPQFEPEMQLHJR-UHFFFAOYSA-N
XLogP3.16
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
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-[methyl-(2-methylcyclohexyl)amino]benzonitrile?
The IUPAC name of 2-amino-5-[methyl-(2-methylcyclohexyl)amino]benzonitrile (CID 113323918) is 2-amino-5-[methyl-(2-methylcyclohexyl)amino]benzonitrile.
What is the SMILES notation for 2-amino-5-[methyl-(2-methylcyclohexyl)amino]benzonitrile?
The canonical SMILES for 2-amino-5-[methyl-(2-methylcyclohexyl)amino]benzonitrile is CC1CCCCC1N(C)c1ccc(N)c(C#N)c1.
What is the InChIKey of 2-amino-5-[methyl-(2-methylcyclohexyl)amino]benzonitrile?
The InChIKey is DNPQFEPEMQLHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-11-5-3-4-6-15(11)18(2)13-7-8-14(17)12(9-13)10-16/h7-9,11,15H,3-6,17H2,1-2H3.
What are the key properties of 2-amino-5-[methyl-(2-methylcyclohexyl)amino]benzonitrile?
2-amino-5-[methyl-(2-methylcyclohexyl)amino]benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[methyl-(2-methylcyclohexyl)amino]benzonitrile is sourced from PubChem (CID 113323918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).