3-(2-ethylazepan-1-yl)-2-methyl-N-propylbutan-1-amine

C16H34N2 — CID 113441982

IUPAC3-(2-ethylazepan-1-yl)-2-methyl-N-propylbutan-1-amine
SMILESCCCNCC(C)C(C)N1CCCCCC1CC
InChIInChI=1S/C16H34N2/c1-5-11-17-13-14(3)15(4)18-12-9-7-8-10-16(18)6-2/h14-17H,5-13H2,1-4H3
InChIKeyCGCDGGUMOUFZAN-UHFFFAOYSA-N
MW254.46 g/mol
LogP3.67
Rot. Bonds7

About 3-(2-ethylazepan-1-yl)-2-methyl-N-propylbutan-1-amine

3-(2-ethylazepan-1-yl)-2-methyl-N-propylbutan-1-amine (PubChem CID 113441982) has the molecular formula C16H34N2 and a molecular weight of 254.46 g/mol. Its IUPAC name is 3-(2-ethylazepan-1-yl)-2-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name3-(2-ethylazepan-1-yl)-2-methyl-N-propylbutan-1-amine
PubChem CID113441982
Molecular FormulaC16H34N2
Molecular Weight254.46 g/mol
Exact Mass254.27
IUPAC Name3-(2-ethylazepan-1-yl)-2-methyl-N-propylbutan-1-amine
SMILESCCCNCC(C)C(C)N1CCCCCC1CC
InChIInChI=1S/C16H34N2/c1-5-11-17-13-14(3)15(4)18-12-9-7-8-10-16(18)6-2/h14-17H,5-13H2,1-4H3
InChIKeyCGCDGGUMOUFZAN-UHFFFAOYSA-N
XLogP3.67
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-ethylazepan-1-yl)-2-methyl-N-propylbutan-1-amine 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 3-(2-ethylazepan-1-yl)-2-methyl-N-propylbutan-1-amine?
The IUPAC name of 3-(2-ethylazepan-1-yl)-2-methyl-N-propylbutan-1-amine (CID 113441982) is 3-(2-ethylazepan-1-yl)-2-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 3-(2-ethylazepan-1-yl)-2-methyl-N-propylbutan-1-amine?
The canonical SMILES for 3-(2-ethylazepan-1-yl)-2-methyl-N-propylbutan-1-amine is CCCNCC(C)C(C)N1CCCCCC1CC.
What is the InChIKey of 3-(2-ethylazepan-1-yl)-2-methyl-N-propylbutan-1-amine?
The InChIKey is CGCDGGUMOUFZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2/c1-5-11-17-13-14(3)15(4)18-12-9-7-8-10-16(18)6-2/h14-17H,5-13H2,1-4H3.
What are the key properties of 3-(2-ethylazepan-1-yl)-2-methyl-N-propylbutan-1-amine?
3-(2-ethylazepan-1-yl)-2-methyl-N-propylbutan-1-amine has a molecular weight of 254.46 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylazepan-1-yl)-2-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 113441982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).