2-amino-2-methyl-6-(4-methylazepan-1-yl)hexanenitrile

C14H27N3 — CID 55247473

IUPAC2-amino-2-methyl-6-(4-methylazepan-1-yl)hexanenitrile
SMILESCC1CCCN(CCCCC(C)(N)C#N)CC1
InChIInChI=1S/C14H27N3/c1-13-6-5-10-17(11-7-13)9-4-3-8-14(2,16)12-15/h13H,3-11,16H2,1-2H3
InChIKeyLSQSUCYJTFUHHH-UHFFFAOYSA-N
MW237.39 g/mol
LogP2.52
Rot. Bonds5

About 2-amino-2-methyl-6-(4-methylazepan-1-yl)hexanenitrile

2-amino-2-methyl-6-(4-methylazepan-1-yl)hexanenitrile (PubChem CID 55247473) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 2-amino-2-methyl-6-(4-methylazepan-1-yl)hexanenitrile.

Molecular Properties

Compound Name2-amino-2-methyl-6-(4-methylazepan-1-yl)hexanenitrile
PubChem CID55247473
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name2-amino-2-methyl-6-(4-methylazepan-1-yl)hexanenitrile
SMILESCC1CCCN(CCCCC(C)(N)C#N)CC1
InChIInChI=1S/C14H27N3/c1-13-6-5-10-17(11-7-13)9-4-3-8-14(2,16)12-15/h13H,3-11,16H2,1-2H3
InChIKeyLSQSUCYJTFUHHH-UHFFFAOYSA-N
XLogP2.52
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-amino-2-methyl-6-(4-methylazepan-1-yl)hexanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-6-(4-methylazepan-1-yl)hexanenitrile?
The IUPAC name of 2-amino-2-methyl-6-(4-methylazepan-1-yl)hexanenitrile (CID 55247473) is 2-amino-2-methyl-6-(4-methylazepan-1-yl)hexanenitrile.
What is the SMILES notation for 2-amino-2-methyl-6-(4-methylazepan-1-yl)hexanenitrile?
The canonical SMILES for 2-amino-2-methyl-6-(4-methylazepan-1-yl)hexanenitrile is CC1CCCN(CCCCC(C)(N)C#N)CC1.
What is the InChIKey of 2-amino-2-methyl-6-(4-methylazepan-1-yl)hexanenitrile?
The InChIKey is LSQSUCYJTFUHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-13-6-5-10-17(11-7-13)9-4-3-8-14(2,16)12-15/h13H,3-11,16H2,1-2H3.
What are the key properties of 2-amino-2-methyl-6-(4-methylazepan-1-yl)hexanenitrile?
2-amino-2-methyl-6-(4-methylazepan-1-yl)hexanenitrile has a molecular weight of 237.39 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-6-(4-methylazepan-1-yl)hexanenitrile is sourced from PubChem (CID 55247473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).