9-bromo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine

C12H16BrN — CID 84729232

IUPAC9-bromo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine
SMILESCC1(C)CCNCc2c(Br)cccc21
InChIInChI=1S/C12H16BrN/c1-12(2)6-7-14-8-9-10(12)4-3-5-11(9)13/h3-5,14H,6-8H2,1-2H3
InChIKeyYCYVPDLQVTXBIE-UHFFFAOYSA-N
MW254.17 g/mol
LogP3.22
Rot. Bonds

About 9-bromo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine

9-bromo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine (PubChem CID 84729232) has the molecular formula C12H16BrN and a molecular weight of 254.17 g/mol. Its IUPAC name is 9-bromo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name9-bromo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine
PubChem CID84729232
Molecular FormulaC12H16BrN
Molecular Weight254.17 g/mol
Exact Mass253.05
IUPAC Name9-bromo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine
SMILESCC1(C)CCNCc2c(Br)cccc21
InChIInChI=1S/C12H16BrN/c1-12(2)6-7-14-8-9-10(12)4-3-5-11(9)13/h3-5,14H,6-8H2,1-2H3
InChIKeyYCYVPDLQVTXBIE-UHFFFAOYSA-N
XLogP3.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 62354169
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CID 84720485
7-fluoro-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine
CID 84720142
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CID 130758404
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CID 117103979
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1-bromo-2-(1-methylcyclohexyl)benzene
CID 131090981
4,4-dimethyl-1,11-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene
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Frequently Asked Questions

What is the IUPAC name of 9-bromo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine?
The IUPAC name of 9-bromo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine (CID 84729232) is 9-bromo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine.
What is the SMILES notation for 9-bromo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine?
The canonical SMILES for 9-bromo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine is CC1(C)CCNCc2c(Br)cccc21.
What is the InChIKey of 9-bromo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine?
The InChIKey is YCYVPDLQVTXBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN/c1-12(2)6-7-14-8-9-10(12)4-3-5-11(9)13/h3-5,14H,6-8H2,1-2H3.
What are the key properties of 9-bromo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine?
9-bromo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine has a molecular weight of 254.17 g/mol, XLogP of 3.22, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-5,5-dimethyl-1,2,3,4-tetrahydro-2-benzazepine is sourced from PubChem (CID 84729232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).