5-(4-bromophenyl)-7-methyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine

C20H22BrN — CID 122547643

IUPAC5-(4-bromophenyl)-7-methyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESC=CCN1CCc2ccc(C)cc2C(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H22BrN/c1-3-11-22-12-10-17-5-4-15(2)13-19(17)20(14-22)16-6-8-18(21)9-7-16/h3-9,13,20H,1,10-12,14H2,2H3
InChIKeyFBLNKZAHCJUJMY-UHFFFAOYSA-N
MW356.31 g/mol
LogP4.93
Rot. Bonds3

About 5-(4-bromophenyl)-7-methyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine

5-(4-bromophenyl)-7-methyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 122547643) has the molecular formula C20H22BrN and a molecular weight of 356.31 g/mol. Its IUPAC name is 5-(4-bromophenyl)-7-methyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name5-(4-bromophenyl)-7-methyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID122547643
Molecular FormulaC20H22BrN
Molecular Weight356.31 g/mol
Exact Mass355.09
IUPAC Name5-(4-bromophenyl)-7-methyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESC=CCN1CCc2ccc(C)cc2C(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H22BrN/c1-3-11-22-12-10-17-5-4-15(2)13-19(17)20(14-22)16-6-8-18(21)9-7-16/h3-9,13,20H,1,10-12,14H2,2H3
InChIKeyFBLNKZAHCJUJMY-UHFFFAOYSA-N
XLogP4.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 54.93
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

7-methyl-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine
CID 122547642
5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
CID 15111052
(5S)-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
CID 6603997
7-methyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline
CID 138537394
4-(3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline
CID 58536854
9-bromo-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
CID 5016
(5R)-9-bromo-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
CID 10452020
7-methoxy-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine
CID 23331357
1-(1,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 59396303
(1R)-1,2,7-trimethyl-3,4-dihydro-1H-isoquinoline
CID 102162097
2-(4-bromophenyl)-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline
CID 164898422
(4R,4aS,10bR)-4-(4-bromophenyl)-9-methyl-3-(4-methylphenyl)sulfonyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline
CID 54751842

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-7-methyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 5-(4-bromophenyl)-7-methyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine (CID 122547643) is 5-(4-bromophenyl)-7-methyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 5-(4-bromophenyl)-7-methyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 5-(4-bromophenyl)-7-methyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine is C=CCN1CCc2ccc(C)cc2C(c2ccc(Br)cc2)C1.
What is the InChIKey of 5-(4-bromophenyl)-7-methyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is FBLNKZAHCJUJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN/c1-3-11-22-12-10-17-5-4-15(2)13-19(17)20(14-22)16-6-8-18(21)9-7-16/h3-9,13,20H,1,10-12,14H2,2H3.
What are the key properties of 5-(4-bromophenyl)-7-methyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine?
5-(4-bromophenyl)-7-methyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 356.31 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-7-methyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 122547643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).