2-(4-bromophenyl)-5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepine

C18H20BrN — CID 132500991

IUPAC2-(4-bromophenyl)-5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepine
SMILESCC1(C)CCC(c2ccc(Br)cc2)Nc2ccccc21
InChIInChI=1S/C18H20BrN/c1-18(2)12-11-16(13-7-9-14(19)10-8-13)20-17-6-4-3-5-15(17)18/h3-10,16,20H,11-12H2,1-2H3
InChIKeyUKKDPERVBMTRGL-UHFFFAOYSA-N
MW330.27 g/mol
LogP5.67
Rot. Bonds1

About 2-(4-bromophenyl)-5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepine

2-(4-bromophenyl)-5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepine (PubChem CID 132500991) has the molecular formula C18H20BrN and a molecular weight of 330.27 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name2-(4-bromophenyl)-5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepine
PubChem CID132500991
Molecular FormulaC18H20BrN
Molecular Weight330.27 g/mol
Exact Mass329.08
IUPAC Name2-(4-bromophenyl)-5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepine
SMILESCC1(C)CCC(c2ccc(Br)cc2)Nc2ccccc21
InChIInChI=1S/C18H20BrN/c1-18(2)12-11-16(13-7-9-14(19)10-8-13)20-17-6-4-3-5-15(17)18/h3-10,16,20H,11-12H2,1-2H3
InChIKeyUKKDPERVBMTRGL-UHFFFAOYSA-N
XLogP5.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.27
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

7-bromo-2-(4-bromophenyl)-5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepine
CID 132501000
7-bromo-2-(3-fluorophenyl)-5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepine
CID 132501002
2,4-bis(4-bromophenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine
CID 11835254
(2R)-2-(4-bromophenyl)-2,3-dihydro-1H-indole
CID 7144522
2-[2-(4-bromophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-yl]indene-1,3-dione
CID 2835695
4-(2,2-dimethylpropyl)-4-methyl-2-phenyl-2,3-dihydro-1H-quinoline
CID 139220169
(2S)-2-(4-bromophenyl)azetidine
CID 91980119
6-bromo-2-phenyl-1,2,3,4-tetrahydroquinoline
CID 164550250
7-bromo-4,4-dimethyl-2,3-dihydro-1H-quinoline
CID 10752520
benzene;1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 173031980
(2R,4R)-2-(4-bromophenyl)-4-methyl-2,3-dihydrothiochromen-4-ol
CID 177412083
5,5-dimethylspiro[3,4-dihydro-1H-1-benzazepine-2,1'-cyclohexane]
CID 134969399

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepine?
The IUPAC name of 2-(4-bromophenyl)-5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepine (CID 132500991) is 2-(4-bromophenyl)-5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepine.
What is the SMILES notation for 2-(4-bromophenyl)-5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepine?
The canonical SMILES for 2-(4-bromophenyl)-5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepine is CC1(C)CCC(c2ccc(Br)cc2)Nc2ccccc21.
What is the InChIKey of 2-(4-bromophenyl)-5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepine?
The InChIKey is UKKDPERVBMTRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN/c1-18(2)12-11-16(13-7-9-14(19)10-8-13)20-17-6-4-3-5-15(17)18/h3-10,16,20H,11-12H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepine?
2-(4-bromophenyl)-5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepine has a molecular weight of 330.27 g/mol, XLogP of 5.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5,5-dimethyl-1,2,3,4-tetrahydro-1-benzazepine is sourced from PubChem (CID 132500991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).