2-(azepan-1-yl)-2-methylhept-6-en-3-amine

C14H28N2 — CID 79050940

IUPAC2-(azepan-1-yl)-2-methylhept-6-en-3-amine
SMILESC=CCCC(N)C(C)(C)N1CCCCCC1
InChIInChI=1S/C14H28N2/c1-4-5-10-13(15)14(2,3)16-11-8-6-7-9-12-16/h4,13H,1,5-12,15H2,2-3H3
InChIKeyJPQJIHUKRFWQHA-UHFFFAOYSA-N
MW224.39 g/mol
LogP2.93
Rot. Bonds5

About 2-(azepan-1-yl)-2-methylhept-6-en-3-amine

2-(azepan-1-yl)-2-methylhept-6-en-3-amine (PubChem CID 79050940) has the molecular formula C14H28N2 and a molecular weight of 224.39 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-methylhept-6-en-3-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-methylhept-6-en-3-amine
PubChem CID79050940
Molecular FormulaC14H28N2
Molecular Weight224.39 g/mol
Exact Mass224.23
IUPAC Name2-(azepan-1-yl)-2-methylhept-6-en-3-amine
SMILESC=CCCC(N)C(C)(C)N1CCCCCC1
InChIInChI=1S/C14H28N2/c1-4-5-10-13(15)14(2,3)16-11-8-6-7-9-12-16/h4,13H,1,5-12,15H2,2-3H3
InChIKeyJPQJIHUKRFWQHA-UHFFFAOYSA-N
XLogP2.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 52.93
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)-2-methylhept-6-en-3-amine?
The IUPAC name of 2-(azepan-1-yl)-2-methylhept-6-en-3-amine (CID 79050940) is 2-(azepan-1-yl)-2-methylhept-6-en-3-amine.
What is the SMILES notation for 2-(azepan-1-yl)-2-methylhept-6-en-3-amine?
The canonical SMILES for 2-(azepan-1-yl)-2-methylhept-6-en-3-amine is C=CCCC(N)C(C)(C)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2-methylhept-6-en-3-amine?
The InChIKey is JPQJIHUKRFWQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2/c1-4-5-10-13(15)14(2,3)16-11-8-6-7-9-12-16/h4,13H,1,5-12,15H2,2-3H3.
What are the key properties of 2-(azepan-1-yl)-2-methylhept-6-en-3-amine?
2-(azepan-1-yl)-2-methylhept-6-en-3-amine has a molecular weight of 224.39 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-methylhept-6-en-3-amine is sourced from PubChem (CID 79050940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).