2-bromo-N,3-dimethyl-1-phenylbut-3-en-1-imine

C12H14BrN — CID 142884235

IUPAC2-bromo-N,3-dimethyl-1-phenylbut-3-en-1-imine
SMILESC=C(C)C(Br)/C(=N\C)c1ccccc1
InChIInChI=1S/C12H14BrN/c1-9(2)11(13)12(14-3)10-7-5-4-6-8-10/h4-8,11H,1H2,2-3H3/b14-12-
InChIKeyMXXWGYZPNBOECL-OWBHPGMISA-N
MW252.16 g/mol
LogP3.45
Rot. Bonds3

About 2-bromo-N,3-dimethyl-1-phenylbut-3-en-1-imine

2-bromo-N,3-dimethyl-1-phenylbut-3-en-1-imine (PubChem CID 142884235) has the molecular formula C12H14BrN and a molecular weight of 252.16 g/mol. Its IUPAC name is 2-bromo-N,3-dimethyl-1-phenylbut-3-en-1-imine.

Molecular Properties

Compound Name2-bromo-N,3-dimethyl-1-phenylbut-3-en-1-imine
PubChem CID142884235
Molecular FormulaC12H14BrN
Molecular Weight252.16 g/mol
Exact Mass251.03
IUPAC Name2-bromo-N,3-dimethyl-1-phenylbut-3-en-1-imine
SMILESC=C(C)C(Br)/C(=N\C)c1ccccc1
InChIInChI=1S/C12H14BrN/c1-9(2)11(13)12(14-3)10-7-5-4-6-8-10/h4-8,11H,1H2,2-3H3/b14-12-
InChIKeyMXXWGYZPNBOECL-OWBHPGMISA-N
XLogP3.45
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-bromo-N,3-dimethyl-1-phenylbut-3-en-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,3,4-trimethyl-2-methylidene-1-phenylpent-3-en-1-imine
CID 123311258
N-(2-methyl-1-phenylprop-2-enylidene)hydroxylamine
CID 73116354
prop-1-en-2-ylbenzene;silane
CID 174724970
ethane;tris(prop-1-en-2-ylbenzene)
CID 161299444
dilithium;hydride;tetrakis(prop-1-en-2-ylbenzene)
CID 173210084
methylimino(oxo)methane;prop-1-en-2-ylbenzene
CID 157367451
(1-bromo-2-phenylprop-2-enyl)-trimethylsilane
CID 15744273
bis(diphenylmethanone);2-methylprop-2-enoic acid
CID 175044660
ethene;N'-methylbenzenecarboximidamide
CID 142294327
(2E,4Z)-2-ethenyl-N-methyl-1-phenylhexa-2,4-dien-1-imine
CID 129227645
N'-methyl-2-(1-phenylethenylimino)propanimidamide
CID 123327776
3-methyl-2-(N-methyl-C-phenylcarbonimidoyl)but-2-enoic acid
CID 89343741

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,3-dimethyl-1-phenylbut-3-en-1-imine?
The IUPAC name of 2-bromo-N,3-dimethyl-1-phenylbut-3-en-1-imine (CID 142884235) is 2-bromo-N,3-dimethyl-1-phenylbut-3-en-1-imine.
What is the SMILES notation for 2-bromo-N,3-dimethyl-1-phenylbut-3-en-1-imine?
The canonical SMILES for 2-bromo-N,3-dimethyl-1-phenylbut-3-en-1-imine is C=C(C)C(Br)/C(=N\C)c1ccccc1.
What is the InChIKey of 2-bromo-N,3-dimethyl-1-phenylbut-3-en-1-imine?
The InChIKey is MXXWGYZPNBOECL-OWBHPGMISA-N. The full InChI is InChI=1S/C12H14BrN/c1-9(2)11(13)12(14-3)10-7-5-4-6-8-10/h4-8,11H,1H2,2-3H3/b14-12-.
What are the key properties of 2-bromo-N,3-dimethyl-1-phenylbut-3-en-1-imine?
2-bromo-N,3-dimethyl-1-phenylbut-3-en-1-imine has a molecular weight of 252.16 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,3-dimethyl-1-phenylbut-3-en-1-imine is sourced from PubChem (CID 142884235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).