2-(azepan-1-yl)-N-ethyl-2-methyloct-6-yn-3-amine

C17H32N2 — CID 104806402

IUPAC2-(azepan-1-yl)-N-ethyl-2-methyloct-6-yn-3-amine
SMILESCC#CCCC(NCC)C(C)(C)N1CCCCCC1
InChIInChI=1S/C17H32N2/c1-5-7-10-13-16(18-6-2)17(3,4)19-14-11-8-9-12-15-19/h16,18H,6,8-15H2,1-4H3
InChIKeyKNWJNIREXXJDSG-UHFFFAOYSA-N
MW264.46 g/mol
LogP3.42
Rot. Bonds6

About 2-(azepan-1-yl)-N-ethyl-2-methyloct-6-yn-3-amine

2-(azepan-1-yl)-N-ethyl-2-methyloct-6-yn-3-amine (PubChem CID 104806402) has the molecular formula C17H32N2 and a molecular weight of 264.46 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-ethyl-2-methyloct-6-yn-3-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-ethyl-2-methyloct-6-yn-3-amine
PubChem CID104806402
Molecular FormulaC17H32N2
Molecular Weight264.46 g/mol
Exact Mass264.26
IUPAC Name2-(azepan-1-yl)-N-ethyl-2-methyloct-6-yn-3-amine
SMILESCC#CCCC(NCC)C(C)(C)N1CCCCCC1
InChIInChI=1S/C17H32N2/c1-5-7-10-13-16(18-6-2)17(3,4)19-14-11-8-9-12-15-19/h16,18H,6,8-15H2,1-4H3
InChIKeyKNWJNIREXXJDSG-UHFFFAOYSA-N
XLogP3.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(azepan-1-yl)-N-ethyl-2-methyloct-6-yn-3-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 2-(azepan-1-yl)-N-ethyl-2-methyloct-6-yn-3-amine?
The IUPAC name of 2-(azepan-1-yl)-N-ethyl-2-methyloct-6-yn-3-amine (CID 104806402) is 2-(azepan-1-yl)-N-ethyl-2-methyloct-6-yn-3-amine.
What is the SMILES notation for 2-(azepan-1-yl)-N-ethyl-2-methyloct-6-yn-3-amine?
The canonical SMILES for 2-(azepan-1-yl)-N-ethyl-2-methyloct-6-yn-3-amine is CC#CCCC(NCC)C(C)(C)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N-ethyl-2-methyloct-6-yn-3-amine?
The InChIKey is KNWJNIREXXJDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2/c1-5-7-10-13-16(18-6-2)17(3,4)19-14-11-8-9-12-15-19/h16,18H,6,8-15H2,1-4H3.
What are the key properties of 2-(azepan-1-yl)-N-ethyl-2-methyloct-6-yn-3-amine?
2-(azepan-1-yl)-N-ethyl-2-methyloct-6-yn-3-amine has a molecular weight of 264.46 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-ethyl-2-methyloct-6-yn-3-amine is sourced from PubChem (CID 104806402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).