5-methyl-4-[5-(2-methylpropyl)oct-5-enyl]-2,3,4,7-tetrahydro-1H-azepine

C19H35N — CID 123647192

IUPAC5-methyl-4-[5-(2-methylpropyl)oct-5-enyl]-2,3,4,7-tetrahydro-1H-azepine
SMILESCCC=C(CCCCC1CCNCC=C1C)CC(C)C
InChIInChI=1S/C19H35N/c1-5-8-18(15-16(2)3)9-6-7-10-19-12-14-20-13-11-17(19)4/h8,11,16,19-20H,5-7,9-10,12-15H2,1-4H3
InChIKeyVRPYMGJMMPBFKE-UHFFFAOYSA-N
MW277.50 g/mol
LogP5.49
Rot. Bonds8

About 5-methyl-4-[5-(2-methylpropyl)oct-5-enyl]-2,3,4,7-tetrahydro-1H-azepine

5-methyl-4-[5-(2-methylpropyl)oct-5-enyl]-2,3,4,7-tetrahydro-1H-azepine (PubChem CID 123647192) has the molecular formula C19H35N and a molecular weight of 277.50 g/mol. Its IUPAC name is 5-methyl-4-[5-(2-methylpropyl)oct-5-enyl]-2,3,4,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name5-methyl-4-[5-(2-methylpropyl)oct-5-enyl]-2,3,4,7-tetrahydro-1H-azepine
PubChem CID123647192
Molecular FormulaC19H35N
Molecular Weight277.50 g/mol
Exact Mass277.28
IUPAC Name5-methyl-4-[5-(2-methylpropyl)oct-5-enyl]-2,3,4,7-tetrahydro-1H-azepine
SMILESCCC=C(CCCCC1CCNCC=C1C)CC(C)C
InChIInChI=1S/C19H35N/c1-5-8-18(15-16(2)3)9-6-7-10-19-12-14-20-13-11-17(19)4/h8,11,16,19-20H,5-7,9-10,12-15H2,1-4H3
InChIKeyVRPYMGJMMPBFKE-UHFFFAOYSA-N
XLogP5.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.50
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 5-methyl-4-[5-(2-methylpropyl)oct-5-enyl]-2,3,4,7-tetrahydro-1H-azepine?
The IUPAC name of 5-methyl-4-[5-(2-methylpropyl)oct-5-enyl]-2,3,4,7-tetrahydro-1H-azepine (CID 123647192) is 5-methyl-4-[5-(2-methylpropyl)oct-5-enyl]-2,3,4,7-tetrahydro-1H-azepine.
What is the SMILES notation for 5-methyl-4-[5-(2-methylpropyl)oct-5-enyl]-2,3,4,7-tetrahydro-1H-azepine?
The canonical SMILES for 5-methyl-4-[5-(2-methylpropyl)oct-5-enyl]-2,3,4,7-tetrahydro-1H-azepine is CCC=C(CCCCC1CCNCC=C1C)CC(C)C.
What is the InChIKey of 5-methyl-4-[5-(2-methylpropyl)oct-5-enyl]-2,3,4,7-tetrahydro-1H-azepine?
The InChIKey is VRPYMGJMMPBFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N/c1-5-8-18(15-16(2)3)9-6-7-10-19-12-14-20-13-11-17(19)4/h8,11,16,19-20H,5-7,9-10,12-15H2,1-4H3.
What are the key properties of 5-methyl-4-[5-(2-methylpropyl)oct-5-enyl]-2,3,4,7-tetrahydro-1H-azepine?
5-methyl-4-[5-(2-methylpropyl)oct-5-enyl]-2,3,4,7-tetrahydro-1H-azepine has a molecular weight of 277.50 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[5-(2-methylpropyl)oct-5-enyl]-2,3,4,7-tetrahydro-1H-azepine is sourced from PubChem (CID 123647192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).