5-(6-methylheptyl)-7-(2-methylpropyl)-4,5-dihydro-3H-azepine

C18H33N — CID 123238353

IUPAC5-(6-methylheptyl)-7-(2-methylpropyl)-4,5-dihydro-3H-azepine
SMILESCC(C)CCCCCC1C=C(CC(C)C)N=CCC1
InChIInChI=1S/C18H33N/c1-15(2)9-6-5-7-10-17-11-8-12-19-18(14-17)13-16(3)4/h12,14-17H,5-11,13H2,1-4H3
InChIKeyAGCJHHIXRKUSOH-UHFFFAOYSA-N
MW263.47 g/mol
LogP6.00
Rot. Bonds8

About 5-(6-methylheptyl)-7-(2-methylpropyl)-4,5-dihydro-3H-azepine

5-(6-methylheptyl)-7-(2-methylpropyl)-4,5-dihydro-3H-azepine (PubChem CID 123238353) has the molecular formula C18H33N and a molecular weight of 263.47 g/mol. Its IUPAC name is 5-(6-methylheptyl)-7-(2-methylpropyl)-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name5-(6-methylheptyl)-7-(2-methylpropyl)-4,5-dihydro-3H-azepine
PubChem CID123238353
Molecular FormulaC18H33N
Molecular Weight263.47 g/mol
Exact Mass263.26
IUPAC Name5-(6-methylheptyl)-7-(2-methylpropyl)-4,5-dihydro-3H-azepine
SMILESCC(C)CCCCCC1C=C(CC(C)C)N=CCC1
InChIInChI=1S/C18H33N/c1-15(2)9-6-5-7-10-17-11-8-12-19-18(14-17)13-16(3)4/h12,14-17H,5-11,13H2,1-4H3
InChIKeyAGCJHHIXRKUSOH-UHFFFAOYSA-N
XLogP6.00
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.47
LogP ≤ 56.00
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

3,4,5,5a,6,7-Hexahydrocyclopenta[b]azepine
CID 129873648
5-[(4-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
CID 59152617
5-[(3-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
CID 59152633
5-[(3-ethylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
CID 68011916
3-Methyl-6-octyl-3,4-dihydropyridine
CID 71148391
1,4,5,7,8,8-Hexamethyl-4,5,5a,9-tetrahydro-2-benzazepine
CID 91033383
(6S)-6-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-2-methylidene-4,5,6,7,8,9-hexahydro-3H-azecine
CID 121313684
2,3,5,8,9,10-hexamethyl-N-propan-2-yltridec-4-en-1-imine
CID 123504857
10-Ethyl-2,11-dimethyl-8-propyl-1-azacyclotrideca-6,13-diene
CID 123727677
Methyl-[1-[2-(3-methylpentyl)-3-pentylidenecyclopropyl]but-1-enyl]-pentylideneazanium
CID 123932437
2,4-dimethyl-N-[(2Z,4Z)-3-(prop-1-en-2-yliminomethyl)hepta-2,4-dien-4-yl]dec-1-en-3-imine
CID 126660744
N-[(3Z)-5-hexylundeca-1,3-dien-4-yl]prop-2-en-1-imine
CID 134185790

Frequently Asked Questions

What is the IUPAC name of 5-(6-methylheptyl)-7-(2-methylpropyl)-4,5-dihydro-3H-azepine?
The IUPAC name of 5-(6-methylheptyl)-7-(2-methylpropyl)-4,5-dihydro-3H-azepine (CID 123238353) is 5-(6-methylheptyl)-7-(2-methylpropyl)-4,5-dihydro-3H-azepine.
What is the SMILES notation for 5-(6-methylheptyl)-7-(2-methylpropyl)-4,5-dihydro-3H-azepine?
The canonical SMILES for 5-(6-methylheptyl)-7-(2-methylpropyl)-4,5-dihydro-3H-azepine is CC(C)CCCCCC1C=C(CC(C)C)N=CCC1.
What is the InChIKey of 5-(6-methylheptyl)-7-(2-methylpropyl)-4,5-dihydro-3H-azepine?
The InChIKey is AGCJHHIXRKUSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N/c1-15(2)9-6-5-7-10-17-11-8-12-19-18(14-17)13-16(3)4/h12,14-17H,5-11,13H2,1-4H3.
What are the key properties of 5-(6-methylheptyl)-7-(2-methylpropyl)-4,5-dihydro-3H-azepine?
5-(6-methylheptyl)-7-(2-methylpropyl)-4,5-dihydro-3H-azepine has a molecular weight of 263.47 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methylheptyl)-7-(2-methylpropyl)-4,5-dihydro-3H-azepine is sourced from PubChem (CID 123238353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).