2-(azepan-1-yl)-N-ethyl-2,5-dimethylhex-5-en-3-amine

C16H32N2 — CID 79185094

IUPAC2-(azepan-1-yl)-N-ethyl-2,5-dimethylhex-5-en-3-amine
SMILESC=C(C)CC(NCC)C(C)(C)N1CCCCCC1
InChIInChI=1S/C16H32N2/c1-6-17-15(13-14(2)3)16(4,5)18-11-9-7-8-10-12-18/h15,17H,2,6-13H2,1,3-5H3
InChIKeyDUUXXHMARUXOPL-UHFFFAOYSA-N
MW252.45 g/mol
LogP3.59
Rot. Bonds6

About 2-(azepan-1-yl)-N-ethyl-2,5-dimethylhex-5-en-3-amine

2-(azepan-1-yl)-N-ethyl-2,5-dimethylhex-5-en-3-amine (PubChem CID 79185094) has the molecular formula C16H32N2 and a molecular weight of 252.45 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-ethyl-2,5-dimethylhex-5-en-3-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-ethyl-2,5-dimethylhex-5-en-3-amine
PubChem CID79185094
Molecular FormulaC16H32N2
Molecular Weight252.45 g/mol
Exact Mass252.26
IUPAC Name2-(azepan-1-yl)-N-ethyl-2,5-dimethylhex-5-en-3-amine
SMILESC=C(C)CC(NCC)C(C)(C)N1CCCCCC1
InChIInChI=1S/C16H32N2/c1-6-17-15(13-14(2)3)16(4,5)18-11-9-7-8-10-12-18/h15,17H,2,6-13H2,1,3-5H3
InChIKeyDUUXXHMARUXOPL-UHFFFAOYSA-N
XLogP3.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-ethyl-2,5-dimethylhex-5-en-3-amine?
The IUPAC name of 2-(azepan-1-yl)-N-ethyl-2,5-dimethylhex-5-en-3-amine (CID 79185094) is 2-(azepan-1-yl)-N-ethyl-2,5-dimethylhex-5-en-3-amine.
What is the SMILES notation for 2-(azepan-1-yl)-N-ethyl-2,5-dimethylhex-5-en-3-amine?
The canonical SMILES for 2-(azepan-1-yl)-N-ethyl-2,5-dimethylhex-5-en-3-amine is C=C(C)CC(NCC)C(C)(C)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N-ethyl-2,5-dimethylhex-5-en-3-amine?
The InChIKey is DUUXXHMARUXOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2/c1-6-17-15(13-14(2)3)16(4,5)18-11-9-7-8-10-12-18/h15,17H,2,6-13H2,1,3-5H3.
What are the key properties of 2-(azepan-1-yl)-N-ethyl-2,5-dimethylhex-5-en-3-amine?
2-(azepan-1-yl)-N-ethyl-2,5-dimethylhex-5-en-3-amine has a molecular weight of 252.45 g/mol, XLogP of 3.59, 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-2,5-dimethylhex-5-en-3-amine is sourced from PubChem (CID 79185094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).