2-(azepan-1-yl)-N,2-dimethyloct-7-en-3-amine

C16H32N2 — CID 79051228

IUPAC2-(azepan-1-yl)-N,2-dimethyloct-7-en-3-amine
SMILESC=CCCCC(NC)C(C)(C)N1CCCCCC1
InChIInChI=1S/C16H32N2/c1-5-6-9-12-15(17-4)16(2,3)18-13-10-7-8-11-14-18/h5,15,17H,1,6-14H2,2-4H3
InChIKeyVGAOJEDAWKQQQN-UHFFFAOYSA-N
MW252.45 g/mol
LogP3.59
Rot. Bonds7

About 2-(azepan-1-yl)-N,2-dimethyloct-7-en-3-amine

2-(azepan-1-yl)-N,2-dimethyloct-7-en-3-amine (PubChem CID 79051228) has the molecular formula C16H32N2 and a molecular weight of 252.45 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N,2-dimethyloct-7-en-3-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-N,2-dimethyloct-7-en-3-amine
PubChem CID79051228
Molecular FormulaC16H32N2
Molecular Weight252.45 g/mol
Exact Mass252.26
IUPAC Name2-(azepan-1-yl)-N,2-dimethyloct-7-en-3-amine
SMILESC=CCCCC(NC)C(C)(C)N1CCCCCC1
InChIInChI=1S/C16H32N2/c1-5-6-9-12-15(17-4)16(2,3)18-13-10-7-8-11-14-18/h5,15,17H,1,6-14H2,2-4H3
InChIKeyVGAOJEDAWKQQQN-UHFFFAOYSA-N
XLogP3.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-dimethyloct-7-en-3-amine?
The IUPAC name of 2-(azepan-1-yl)-N,2-dimethyloct-7-en-3-amine (CID 79051228) is 2-(azepan-1-yl)-N,2-dimethyloct-7-en-3-amine.
What is the SMILES notation for 2-(azepan-1-yl)-N,2-dimethyloct-7-en-3-amine?
The canonical SMILES for 2-(azepan-1-yl)-N,2-dimethyloct-7-en-3-amine is C=CCCCC(NC)C(C)(C)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N,2-dimethyloct-7-en-3-amine?
The InChIKey is VGAOJEDAWKQQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2/c1-5-6-9-12-15(17-4)16(2,3)18-13-10-7-8-11-14-18/h5,15,17H,1,6-14H2,2-4H3.
What are the key properties of 2-(azepan-1-yl)-N,2-dimethyloct-7-en-3-amine?
2-(azepan-1-yl)-N,2-dimethyloct-7-en-3-amine has a molecular weight of 252.45 g/mol, XLogP of 3.59, 7 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-dimethyloct-7-en-3-amine is sourced from PubChem (CID 79051228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).