3,4-dimethyl-7-methylidene-2-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine

C12H19N — CID 129144732

IUPAC3,4-dimethyl-7-methylidene-2-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine
SMILESC=C1C=CC(C)C(C)C(/C=C\C)N1
InChIInChI=1S/C12H19N/c1-5-6-12-11(4)9(2)7-8-10(3)13-12/h5-9,11-13H,3H2,1-2,4H3/b6-5-
InChIKeyUEUGQSKIGQAMDS-WAYWQWQTSA-N
MW177.29 g/mol
LogP2.88
Rot. Bonds1

About 3,4-dimethyl-7-methylidene-2-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine

3,4-dimethyl-7-methylidene-2-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine (PubChem CID 129144732) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 3,4-dimethyl-7-methylidene-2-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine.

Molecular Properties

Compound Name3,4-dimethyl-7-methylidene-2-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine
PubChem CID129144732
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name3,4-dimethyl-7-methylidene-2-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine
SMILESC=C1C=CC(C)C(C)C(/C=C\C)N1
InChIInChI=1S/C12H19N/c1-5-6-12-11(4)9(2)7-8-10(3)13-12/h5-9,11-13H,3H2,1-2,4H3/b6-5-
InChIKeyUEUGQSKIGQAMDS-WAYWQWQTSA-N
XLogP2.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 52.88
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 3,4-dimethyl-7-methylidene-2-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine?
The IUPAC name of 3,4-dimethyl-7-methylidene-2-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine (CID 129144732) is 3,4-dimethyl-7-methylidene-2-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine.
What is the SMILES notation for 3,4-dimethyl-7-methylidene-2-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine?
The canonical SMILES for 3,4-dimethyl-7-methylidene-2-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine is C=C1C=CC(C)C(C)C(/C=C\C)N1.
What is the InChIKey of 3,4-dimethyl-7-methylidene-2-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine?
The InChIKey is UEUGQSKIGQAMDS-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H19N/c1-5-6-12-11(4)9(2)7-8-10(3)13-12/h5-9,11-13H,3H2,1-2,4H3/b6-5-.
What are the key properties of 3,4-dimethyl-7-methylidene-2-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine?
3,4-dimethyl-7-methylidene-2-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine has a molecular weight of 177.29 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-7-methylidene-2-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydroazepine is sourced from PubChem (CID 129144732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).