2-(azepan-1-yl)-N,2,5-trimethylhex-4-en-3-amine

C15H30N2 — CID 79179718

IUPAC2-(azepan-1-yl)-N,2,5-trimethylhex-4-en-3-amine
SMILESCNC(C=C(C)C)C(C)(C)N1CCCCCC1
InChIInChI=1S/C15H30N2/c1-13(2)12-14(16-5)15(3,4)17-10-8-6-7-9-11-17/h12,14,16H,6-11H2,1-5H3
InChIKeyCTIFJXSENLMKRQ-UHFFFAOYSA-N
MW238.42 g/mol
LogP3.20
Rot. Bonds4

About 2-(azepan-1-yl)-N,2,5-trimethylhex-4-en-3-amine

2-(azepan-1-yl)-N,2,5-trimethylhex-4-en-3-amine (PubChem CID 79179718) has the molecular formula C15H30N2 and a molecular weight of 238.42 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N,2,5-trimethylhex-4-en-3-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-N,2,5-trimethylhex-4-en-3-amine
PubChem CID79179718
Molecular FormulaC15H30N2
Molecular Weight238.42 g/mol
Exact Mass238.24
IUPAC Name2-(azepan-1-yl)-N,2,5-trimethylhex-4-en-3-amine
SMILESCNC(C=C(C)C)C(C)(C)N1CCCCCC1
InChIInChI=1S/C15H30N2/c1-13(2)12-14(16-5)15(3,4)17-10-8-6-7-9-11-17/h12,14,16H,6-11H2,1-5H3
InChIKeyCTIFJXSENLMKRQ-UHFFFAOYSA-N
XLogP3.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.42
LogP ≤ 53.20
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,2,5-trimethylhex-4-en-3-amine?
The IUPAC name of 2-(azepan-1-yl)-N,2,5-trimethylhex-4-en-3-amine (CID 79179718) is 2-(azepan-1-yl)-N,2,5-trimethylhex-4-en-3-amine.
What is the SMILES notation for 2-(azepan-1-yl)-N,2,5-trimethylhex-4-en-3-amine?
The canonical SMILES for 2-(azepan-1-yl)-N,2,5-trimethylhex-4-en-3-amine is CNC(C=C(C)C)C(C)(C)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N,2,5-trimethylhex-4-en-3-amine?
The InChIKey is CTIFJXSENLMKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2/c1-13(2)12-14(16-5)15(3,4)17-10-8-6-7-9-11-17/h12,14,16H,6-11H2,1-5H3.
What are the key properties of 2-(azepan-1-yl)-N,2,5-trimethylhex-4-en-3-amine?
2-(azepan-1-yl)-N,2,5-trimethylhex-4-en-3-amine has a molecular weight of 238.42 g/mol, XLogP of 3.20, 4 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,2,5-trimethylhex-4-en-3-amine is sourced from PubChem (CID 79179718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).