1-hexyl-3,4,5-trimethylazepane

C15H31N — CID 130243666

IUPAC1-hexyl-3,4,5-trimethylazepane
SMILESCCCCCCN1CCC(C)C(C)C(C)C1
InChIInChI=1S/C15H31N/c1-5-6-7-8-10-16-11-9-13(2)15(4)14(3)12-16/h13-15H,5-12H2,1-4H3
InChIKeyGDNSKKRYYBSLHG-UHFFFAOYSA-N
MW225.42 g/mol
LogP4.18
Rot. Bonds5

About 1-hexyl-3,4,5-trimethylazepane

1-hexyl-3,4,5-trimethylazepane (PubChem CID 130243666) has the molecular formula C15H31N and a molecular weight of 225.42 g/mol. Its IUPAC name is 1-hexyl-3,4,5-trimethylazepane.

Molecular Properties

Compound Name1-hexyl-3,4,5-trimethylazepane
PubChem CID130243666
Molecular FormulaC15H31N
Molecular Weight225.42 g/mol
Exact Mass225.25
IUPAC Name1-hexyl-3,4,5-trimethylazepane
SMILESCCCCCCN1CCC(C)C(C)C(C)C1
InChIInChI=1S/C15H31N/c1-5-6-7-8-10-16-11-9-13(2)15(4)14(3)12-16/h13-15H,5-12H2,1-4H3
InChIKeyGDNSKKRYYBSLHG-UHFFFAOYSA-N
XLogP4.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.42
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-methyl-1-pentylpiperidine
CID 102960020
4-chloro-3-methyl-1-pentylpiperidine
CID 114682273
(3S)-1-heptylpyrrolidin-3-amine
CID 81491543
(3S)-1-nonylpyrrolidin-3-amine
CID 115302510
1-octylpiperidin-4-ol
CID 62022103
5-(3,4-dimethylpiperidin-1-yl)pentan-1-ol
CID 115873446
1-butyl-3-methylpiperidine-4-thiol
CID 119028789
3-butyl-1-hexylpyrrolidine
CID 171570679
1-octylpiperidine-3,4-dicarboxylic acid
CID 115918660
3-butyl-1-dodecylpyrrolidine;hydrofluoride
CID 175874831
1-octyl-3-propylpyrrolidine;hydrochloride
CID 175874915
4-fluoro-1-octylpiperidine
CID 130358850

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3,4,5-trimethylazepane?
The IUPAC name of 1-hexyl-3,4,5-trimethylazepane (CID 130243666) is 1-hexyl-3,4,5-trimethylazepane.
What is the SMILES notation for 1-hexyl-3,4,5-trimethylazepane?
The canonical SMILES for 1-hexyl-3,4,5-trimethylazepane is CCCCCCN1CCC(C)C(C)C(C)C1.
What is the InChIKey of 1-hexyl-3,4,5-trimethylazepane?
The InChIKey is GDNSKKRYYBSLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N/c1-5-6-7-8-10-16-11-9-13(2)15(4)14(3)12-16/h13-15H,5-12H2,1-4H3.
What are the key properties of 1-hexyl-3,4,5-trimethylazepane?
1-hexyl-3,4,5-trimethylazepane has a molecular weight of 225.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3,4,5-trimethylazepane is sourced from PubChem (CID 130243666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).