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

C12H16BrN — CID 84729224

IUPAC9-bromo-3,3-dimethyl-1,2,4,5-tetrahydro-1-benzazepine
SMILESCC1(C)CCc2cccc(Br)c2NC1
InChIInChI=1S/C12H16BrN/c1-12(2)7-6-9-4-3-5-10(13)11(9)14-8-12/h3-5,14H,6-8H2,1-2H3
InChIKeyNFSRLXRSULQGCE-UHFFFAOYSA-N
MW254.17 g/mol
LogP3.83
Rot. Bonds

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

9-bromo-3,3-dimethyl-1,2,4,5-tetrahydro-1-benzazepine (PubChem CID 84729224) has the molecular formula C12H16BrN and a molecular weight of 254.17 g/mol. Its IUPAC name is 9-bromo-3,3-dimethyl-1,2,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name9-bromo-3,3-dimethyl-1,2,4,5-tetrahydro-1-benzazepine
PubChem CID84729224
Molecular FormulaC12H16BrN
Molecular Weight254.17 g/mol
Exact Mass253.05
IUPAC Name9-bromo-3,3-dimethyl-1,2,4,5-tetrahydro-1-benzazepine
SMILESCC1(C)CCc2cccc(Br)c2NC1
InChIInChI=1S/C12H16BrN/c1-12(2)7-6-9-4-3-5-10(13)11(9)14-8-12/h3-5,14H,6-8H2,1-2H3
InChIKeyNFSRLXRSULQGCE-UHFFFAOYSA-N
XLogP3.83
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 ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-3,3-dimethyl-1,2,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 9-bromo-3,3-dimethyl-1,2,4,5-tetrahydro-1-benzazepine (CID 84729224) is 9-bromo-3,3-dimethyl-1,2,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 9-bromo-3,3-dimethyl-1,2,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 9-bromo-3,3-dimethyl-1,2,4,5-tetrahydro-1-benzazepine is CC1(C)CCc2cccc(Br)c2NC1.
What is the InChIKey of 9-bromo-3,3-dimethyl-1,2,4,5-tetrahydro-1-benzazepine?
The InChIKey is NFSRLXRSULQGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN/c1-12(2)7-6-9-4-3-5-10(13)11(9)14-8-12/h3-5,14H,6-8H2,1-2H3.
What are the key properties of 9-bromo-3,3-dimethyl-1,2,4,5-tetrahydro-1-benzazepine?
9-bromo-3,3-dimethyl-1,2,4,5-tetrahydro-1-benzazepine has a molecular weight of 254.17 g/mol, XLogP of 3.83, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-3,3-dimethyl-1,2,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 84729224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).