(3E,5Z)-3-bromo-2-methyl-1-phenyl-2,7-dihydro-1-benzazonine

C19H18BrN — CID 126679396

IUPAC(3E,5Z)-3-bromo-2-methyl-1-phenyl-2,7-dihydro-1-benzazonine
SMILESCC1/C(Br)=C\C=C/Cc2ccccc2N1c1ccccc1
InChIInChI=1S/C19H18BrN/c1-15-18(20)13-7-5-9-16-10-6-8-14-19(16)21(15)17-11-3-2-4-12-17/h2-8,10-15H,9H2,1H3/b7-5-,18-13+
InChIKeyKTJKWOXSVWLTLW-LSDIFGGWSA-N
MW340.26 g/mol
LogP5.60
Rot. Bonds1

About (3E,5Z)-3-bromo-2-methyl-1-phenyl-2,7-dihydro-1-benzazonine

(3E,5Z)-3-bromo-2-methyl-1-phenyl-2,7-dihydro-1-benzazonine (PubChem CID 126679396) has the molecular formula C19H18BrN and a molecular weight of 340.26 g/mol. Its IUPAC name is (3E,5Z)-3-bromo-2-methyl-1-phenyl-2,7-dihydro-1-benzazonine.

Molecular Properties

Compound Name(3E,5Z)-3-bromo-2-methyl-1-phenyl-2,7-dihydro-1-benzazonine
PubChem CID126679396
Molecular FormulaC19H18BrN
Molecular Weight340.26 g/mol
Exact Mass339.06
IUPAC Name(3E,5Z)-3-bromo-2-methyl-1-phenyl-2,7-dihydro-1-benzazonine
SMILESCC1/C(Br)=C\C=C/Cc2ccccc2N1c1ccccc1
InChIInChI=1S/C19H18BrN/c1-15-18(20)13-7-5-9-16-10-6-8-14-19(16)21(15)17-11-3-2-4-12-17/h2-8,10-15H,9H2,1H3/b7-5-,18-13+
InChIKeyKTJKWOXSVWLTLW-LSDIFGGWSA-N
XLogP5.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.26
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-bromo-2-methyl-1-phenyl-2,7-dihydro-1-benzazonine?
The IUPAC name of (3E,5Z)-3-bromo-2-methyl-1-phenyl-2,7-dihydro-1-benzazonine (CID 126679396) is (3E,5Z)-3-bromo-2-methyl-1-phenyl-2,7-dihydro-1-benzazonine.
What is the SMILES notation for (3E,5Z)-3-bromo-2-methyl-1-phenyl-2,7-dihydro-1-benzazonine?
The canonical SMILES for (3E,5Z)-3-bromo-2-methyl-1-phenyl-2,7-dihydro-1-benzazonine is CC1/C(Br)=C\C=C/Cc2ccccc2N1c1ccccc1.
What is the InChIKey of (3E,5Z)-3-bromo-2-methyl-1-phenyl-2,7-dihydro-1-benzazonine?
The InChIKey is KTJKWOXSVWLTLW-LSDIFGGWSA-N. The full InChI is InChI=1S/C19H18BrN/c1-15-18(20)13-7-5-9-16-10-6-8-14-19(16)21(15)17-11-3-2-4-12-17/h2-8,10-15H,9H2,1H3/b7-5-,18-13+.
What are the key properties of (3E,5Z)-3-bromo-2-methyl-1-phenyl-2,7-dihydro-1-benzazonine?
(3E,5Z)-3-bromo-2-methyl-1-phenyl-2,7-dihydro-1-benzazonine has a molecular weight of 340.26 g/mol, XLogP of 5.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-bromo-2-methyl-1-phenyl-2,7-dihydro-1-benzazonine is sourced from PubChem (CID 126679396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).