5-methyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-2,5-dihydro-1H-azepine

C13H19N — CID 89171179

IUPAC5-methyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-2,5-dihydro-1H-azepine
SMILESC=C/C(C)=C\CC1=CC(C)C=CCN1
InChIInChI=1S/C13H19N/c1-4-11(2)7-8-13-10-12(3)6-5-9-14-13/h4-7,10,12,14H,1,8-9H2,2-3H3/b11-7-
InChIKeyDOKMJFMRIANMEB-XFFZJAGNSA-N
MW189.30 g/mol
LogP3.19
Rot. Bonds3

About 5-methyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-2,5-dihydro-1H-azepine

5-methyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-2,5-dihydro-1H-azepine (PubChem CID 89171179) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 5-methyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-2,5-dihydro-1H-azepine.

Molecular Properties

Compound Name5-methyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-2,5-dihydro-1H-azepine
PubChem CID89171179
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name5-methyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-2,5-dihydro-1H-azepine
SMILESC=C/C(C)=C\CC1=CC(C)C=CCN1
InChIInChI=1S/C13H19N/c1-4-11(2)7-8-13-10-12(3)6-5-9-14-13/h4-7,10,12,14H,1,8-9H2,2-3H3/b11-7-
InChIKeyDOKMJFMRIANMEB-XFFZJAGNSA-N
XLogP3.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-2,5-dihydro-1H-azepine?
The IUPAC name of 5-methyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-2,5-dihydro-1H-azepine (CID 89171179) is 5-methyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-2,5-dihydro-1H-azepine.
What is the SMILES notation for 5-methyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-2,5-dihydro-1H-azepine?
The canonical SMILES for 5-methyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-2,5-dihydro-1H-azepine is C=C/C(C)=C\CC1=CC(C)C=CCN1.
What is the InChIKey of 5-methyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-2,5-dihydro-1H-azepine?
The InChIKey is DOKMJFMRIANMEB-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H19N/c1-4-11(2)7-8-13-10-12(3)6-5-9-14-13/h4-7,10,12,14H,1,8-9H2,2-3H3/b11-7-.
What are the key properties of 5-methyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-2,5-dihydro-1H-azepine?
5-methyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-2,5-dihydro-1H-azepine has a molecular weight of 189.30 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-2,5-dihydro-1H-azepine is sourced from PubChem (CID 89171179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).