4-methyl-6-(3-methylpent-4-enyl)-2,3,4,7-tetrahydro-1H-azepine

C13H23N — CID 90769228

IUPAC4-methyl-6-(3-methylpent-4-enyl)-2,3,4,7-tetrahydro-1H-azepine
SMILESC=CC(C)CCC1=CC(C)CCNC1
InChIInChI=1S/C13H23N/c1-4-11(2)5-6-13-9-12(3)7-8-14-10-13/h4,9,11-12,14H,1,5-8,10H2,2-3H3
InChIKeyIFHNXAZSSHTGOQ-UHFFFAOYSA-N
MW193.33 g/mol
LogP3.14
Rot. Bonds4

About 4-methyl-6-(3-methylpent-4-enyl)-2,3,4,7-tetrahydro-1H-azepine

4-methyl-6-(3-methylpent-4-enyl)-2,3,4,7-tetrahydro-1H-azepine (PubChem CID 90769228) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is 4-methyl-6-(3-methylpent-4-enyl)-2,3,4,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name4-methyl-6-(3-methylpent-4-enyl)-2,3,4,7-tetrahydro-1H-azepine
PubChem CID90769228
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name4-methyl-6-(3-methylpent-4-enyl)-2,3,4,7-tetrahydro-1H-azepine
SMILESC=CC(C)CCC1=CC(C)CCNC1
InChIInChI=1S/C13H23N/c1-4-11(2)5-6-13-9-12(3)7-8-14-10-13/h4,9,11-12,14H,1,5-8,10H2,2-3H3
InChIKeyIFHNXAZSSHTGOQ-UHFFFAOYSA-N
XLogP3.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-methyl-6-(3-methylpent-4-enyl)-2,3,4,7-tetrahydro-1H-azepine?
The IUPAC name of 4-methyl-6-(3-methylpent-4-enyl)-2,3,4,7-tetrahydro-1H-azepine (CID 90769228) is 4-methyl-6-(3-methylpent-4-enyl)-2,3,4,7-tetrahydro-1H-azepine.
What is the SMILES notation for 4-methyl-6-(3-methylpent-4-enyl)-2,3,4,7-tetrahydro-1H-azepine?
The canonical SMILES for 4-methyl-6-(3-methylpent-4-enyl)-2,3,4,7-tetrahydro-1H-azepine is C=CC(C)CCC1=CC(C)CCNC1.
What is the InChIKey of 4-methyl-6-(3-methylpent-4-enyl)-2,3,4,7-tetrahydro-1H-azepine?
The InChIKey is IFHNXAZSSHTGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N/c1-4-11(2)5-6-13-9-12(3)7-8-14-10-13/h4,9,11-12,14H,1,5-8,10H2,2-3H3.
What are the key properties of 4-methyl-6-(3-methylpent-4-enyl)-2,3,4,7-tetrahydro-1H-azepine?
4-methyl-6-(3-methylpent-4-enyl)-2,3,4,7-tetrahydro-1H-azepine has a molecular weight of 193.33 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(3-methylpent-4-enyl)-2,3,4,7-tetrahydro-1H-azepine is sourced from PubChem (CID 90769228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).