7-bromo-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

C11H14BrN — CID 10331841

IUPAC7-bromo-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCC1CNCCc2ccc(Br)cc21
InChIInChI=1S/C11H14BrN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3
InChIKeyKRBZRTWDEJCQIL-UHFFFAOYSA-N
MW240.14 g/mol
LogP2.70
Rot. Bonds

About 7-bromo-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

7-bromo-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 10331841) has the molecular formula C11H14BrN and a molecular weight of 240.14 g/mol. Its IUPAC name is 7-bromo-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-bromo-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID10331841
Molecular FormulaC11H14BrN
Molecular Weight240.14 g/mol
Exact Mass239.03
IUPAC Name7-bromo-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCC1CNCCc2ccc(Br)cc21
InChIInChI=1S/C11H14BrN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3
InChIKeyKRBZRTWDEJCQIL-UHFFFAOYSA-N
XLogP2.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.14
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-bromo-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 10331841) is 7-bromo-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-bromo-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-bromo-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is CC1CNCCc2ccc(Br)cc21.
What is the InChIKey of 7-bromo-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is KRBZRTWDEJCQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3.
What are the key properties of 7-bromo-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-bromo-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 240.14 g/mol, XLogP of 2.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 10331841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).