3-butylidene-2-(2-methylbutyl)-2,4-dihydroazepine

C15H25N — CID 123139562

IUPAC3-butylidene-2-(2-methylbutyl)-2,4-dihydroazepine
SMILESCCCC=C1CC=CC=NC1CC(C)CC
InChIInChI=1S/C15H25N/c1-4-6-9-14-10-7-8-11-16-15(14)12-13(3)5-2/h7-9,11,13,15H,4-6,10,12H2,1-3H3
InChIKeyGMFSIOCLRNSMAP-UHFFFAOYSA-N
MW219.37 g/mol
LogP4.55
Rot. Bonds5

About 3-butylidene-2-(2-methylbutyl)-2,4-dihydroazepine

3-butylidene-2-(2-methylbutyl)-2,4-dihydroazepine (PubChem CID 123139562) has the molecular formula C15H25N and a molecular weight of 219.37 g/mol. Its IUPAC name is 3-butylidene-2-(2-methylbutyl)-2,4-dihydroazepine.

Molecular Properties

Compound Name3-butylidene-2-(2-methylbutyl)-2,4-dihydroazepine
PubChem CID123139562
Molecular FormulaC15H25N
Molecular Weight219.37 g/mol
Exact Mass219.20
IUPAC Name3-butylidene-2-(2-methylbutyl)-2,4-dihydroazepine
SMILESCCCC=C1CC=CC=NC1CC(C)CC
InChIInChI=1S/C15H25N/c1-4-6-9-14-10-7-8-11-16-15(14)12-13(3)5-2/h7-9,11,13,15H,4-6,10,12H2,1-3H3
InChIKeyGMFSIOCLRNSMAP-UHFFFAOYSA-N
XLogP4.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-butylidene-2-(2-methylbutyl)-2,4-dihydroazepine?
The IUPAC name of 3-butylidene-2-(2-methylbutyl)-2,4-dihydroazepine (CID 123139562) is 3-butylidene-2-(2-methylbutyl)-2,4-dihydroazepine.
What is the SMILES notation for 3-butylidene-2-(2-methylbutyl)-2,4-dihydroazepine?
The canonical SMILES for 3-butylidene-2-(2-methylbutyl)-2,4-dihydroazepine is CCCC=C1CC=CC=NC1CC(C)CC.
What is the InChIKey of 3-butylidene-2-(2-methylbutyl)-2,4-dihydroazepine?
The InChIKey is GMFSIOCLRNSMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N/c1-4-6-9-14-10-7-8-11-16-15(14)12-13(3)5-2/h7-9,11,13,15H,4-6,10,12H2,1-3H3.
What are the key properties of 3-butylidene-2-(2-methylbutyl)-2,4-dihydroazepine?
3-butylidene-2-(2-methylbutyl)-2,4-dihydroazepine has a molecular weight of 219.37 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylidene-2-(2-methylbutyl)-2,4-dihydroazepine is sourced from PubChem (CID 123139562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).