8-(4-but-3-enyl-1-methylcyclohexa-2,4-dien-1-yl)-4-ethenyl-5a,6-dihydro-3H-1-benzazepin-2-amine

C23H28N2 — CID 131968958

IUPAC8-(4-but-3-enyl-1-methylcyclohexa-2,4-dien-1-yl)-4-ethenyl-5a,6-dihydro-3H-1-benzazepin-2-amine
SMILESC=CCCC1=CCC(C)(C2=CCC3C=C(C=C)CC(N)=NC3=C2)C=C1
InChIInChI=1S/C23H28N2/c1-4-6-7-18-10-12-23(3,13-11-18)20-9-8-19-14-17(5-2)15-22(24)25-21(19)16-20/h4-5,9-12,14,16,19H,1-2,6-8,13,15H2,3H3,(H2,24,25)
InChIKeyQUJKJJRZUXWVON-UHFFFAOYSA-N
MW332.49 g/mol
LogP5.55
Rot. Bonds5

About 8-(4-but-3-enyl-1-methylcyclohexa-2,4-dien-1-yl)-4-ethenyl-5a,6-dihydro-3H-1-benzazepin-2-amine

8-(4-but-3-enyl-1-methylcyclohexa-2,4-dien-1-yl)-4-ethenyl-5a,6-dihydro-3H-1-benzazepin-2-amine (PubChem CID 131968958) has the molecular formula C23H28N2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 8-(4-but-3-enyl-1-methylcyclohexa-2,4-dien-1-yl)-4-ethenyl-5a,6-dihydro-3H-1-benzazepin-2-amine.

Molecular Properties

Compound Name8-(4-but-3-enyl-1-methylcyclohexa-2,4-dien-1-yl)-4-ethenyl-5a,6-dihydro-3H-1-benzazepin-2-amine
PubChem CID131968958
Molecular FormulaC23H28N2
Molecular Weight332.49 g/mol
Exact Mass332.23
IUPAC Name8-(4-but-3-enyl-1-methylcyclohexa-2,4-dien-1-yl)-4-ethenyl-5a,6-dihydro-3H-1-benzazepin-2-amine
SMILESC=CCCC1=CCC(C)(C2=CCC3C=C(C=C)CC(N)=NC3=C2)C=C1
InChIInChI=1S/C23H28N2/c1-4-6-7-18-10-12-23(3,13-11-18)20-9-8-19-14-17(5-2)15-22(24)25-21(19)16-20/h4-5,9-12,14,16,19H,1-2,6-8,13,15H2,3H3,(H2,24,25)
InChIKeyQUJKJJRZUXWVON-UHFFFAOYSA-N
XLogP5.55
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.49
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-[(1S)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]-3H-pyrrol-2-amine
CID 70887810
5-methyl-6-[(2Z)-penta-2,4-dien-2-yl]-4-prop-1-en-2-yl-3,4-dihydropyridin-2-amine
CID 89199424
7-tert-butyl-4-methylidene-4aH-benzo[g]quinazolin-2-amine
CID 126722733
(7E)-4-ethenyl-7-[(Z,2E,3E)-3-ethylidene-2-prop-2-enylidenehex-4-enylidene]-3,6-dihydroazepin-2-amine
CID 129058386
4-ethenyl-7-[(1E,3Z)-2-(4-ethenylcyclohexa-1,5-dien-1-yl)penta-1,3-dienyl]-3H-azepin-2-amine
CID 129058528
(4R)-6-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-4,5-dimethyl-3,4-dihydropyridin-2-amine
CID 163248285
N'-[(2Z,4E,6Z)-5-butan-2-ylocta-2,4,6-trien-4-yl]propanimidamide
CID 169666018
(7E)-4-[(E)-but-1-enyl]-7-[(2E)-2-[4-methyl-4-[(E)-pent-2-enyl]cyclohexa-1,5-dien-1-yl]penta-2,4-dienylidene]-3,6-dihydroazepin-2-amine
CID 173715660
8a-methyl-3-propan-2-yl-8H-cyclopenta[c]azepin-1-amine
CID 177170145
8,8a-dimethyl-3-propan-2-yl-8H-cyclopenta[c]azepin-1-amine
CID 177171106

Frequently Asked Questions

What is the IUPAC name of 8-(4-but-3-enyl-1-methylcyclohexa-2,4-dien-1-yl)-4-ethenyl-5a,6-dihydro-3H-1-benzazepin-2-amine?
The IUPAC name of 8-(4-but-3-enyl-1-methylcyclohexa-2,4-dien-1-yl)-4-ethenyl-5a,6-dihydro-3H-1-benzazepin-2-amine (CID 131968958) is 8-(4-but-3-enyl-1-methylcyclohexa-2,4-dien-1-yl)-4-ethenyl-5a,6-dihydro-3H-1-benzazepin-2-amine.
What is the SMILES notation for 8-(4-but-3-enyl-1-methylcyclohexa-2,4-dien-1-yl)-4-ethenyl-5a,6-dihydro-3H-1-benzazepin-2-amine?
The canonical SMILES for 8-(4-but-3-enyl-1-methylcyclohexa-2,4-dien-1-yl)-4-ethenyl-5a,6-dihydro-3H-1-benzazepin-2-amine is C=CCCC1=CCC(C)(C2=CCC3C=C(C=C)CC(N)=NC3=C2)C=C1.
What is the InChIKey of 8-(4-but-3-enyl-1-methylcyclohexa-2,4-dien-1-yl)-4-ethenyl-5a,6-dihydro-3H-1-benzazepin-2-amine?
The InChIKey is QUJKJJRZUXWVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2/c1-4-6-7-18-10-12-23(3,13-11-18)20-9-8-19-14-17(5-2)15-22(24)25-21(19)16-20/h4-5,9-12,14,16,19H,1-2,6-8,13,15H2,3H3,(H2,24,25).
What are the key properties of 8-(4-but-3-enyl-1-methylcyclohexa-2,4-dien-1-yl)-4-ethenyl-5a,6-dihydro-3H-1-benzazepin-2-amine?
8-(4-but-3-enyl-1-methylcyclohexa-2,4-dien-1-yl)-4-ethenyl-5a,6-dihydro-3H-1-benzazepin-2-amine has a molecular weight of 332.49 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-but-3-enyl-1-methylcyclohexa-2,4-dien-1-yl)-4-ethenyl-5a,6-dihydro-3H-1-benzazepin-2-amine is sourced from PubChem (CID 131968958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).