2-(2-bromo-3-methyl-1-phenylbutyl)-1,4-dimethylbenzene

C19H23Br — CID 79297893

IUPAC2-(2-bromo-3-methyl-1-phenylbutyl)-1,4-dimethylbenzene
SMILESCc1ccc(C)c(C(c2ccccc2)C(Br)C(C)C)c1
InChIInChI=1S/C19H23Br/c1-13(2)19(20)18(16-8-6-5-7-9-16)17-12-14(3)10-11-15(17)4/h5-13,18-19H,1-4H3
InChIKeyWMSWDSMZQTYLGS-UHFFFAOYSA-N
MW331.30 g/mol
LogP5.85
Rot. Bonds4

About 2-(2-bromo-3-methyl-1-phenylbutyl)-1,4-dimethylbenzene

2-(2-bromo-3-methyl-1-phenylbutyl)-1,4-dimethylbenzene (PubChem CID 79297893) has the molecular formula C19H23Br and a molecular weight of 331.30 g/mol. Its IUPAC name is 2-(2-bromo-3-methyl-1-phenylbutyl)-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-(2-bromo-3-methyl-1-phenylbutyl)-1,4-dimethylbenzene
PubChem CID79297893
Molecular FormulaC19H23Br
Molecular Weight331.30 g/mol
Exact Mass330.10
IUPAC Name2-(2-bromo-3-methyl-1-phenylbutyl)-1,4-dimethylbenzene
SMILESCc1ccc(C)c(C(c2ccccc2)C(Br)C(C)C)c1
InChIInChI=1S/C19H23Br/c1-13(2)19(20)18(16-8-6-5-7-9-16)17-12-14(3)10-11-15(17)4/h5-13,18-19H,1-4H3
InChIKeyWMSWDSMZQTYLGS-UHFFFAOYSA-N
XLogP5.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.30
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-N-ethyl-1-phenylpropan-2-amine
CID 66437881
1-(2,5-dimethylphenyl)-1-phenylbutan-2-ol
CID 79299341
2-(2-chloro-1-phenylethyl)-1,4-dimethylbenzene
CID 66436960
2-(2,5-dimethylphenyl)-3-phenylbutanoic acid
CID 82140170
2-(1-bromo-2,2-dimethylpropyl)-1,4-dimethylbenzene
CID 63442067
bromo-(2,5-dimethylphenyl)methanamine
CID 116947555
(3R)-3-(2,5-dimethylphenyl)-3-phenyl-N,N-di(propan-2-yl)propan-1-amine
CID 70989552
1-[bromo-(2,5-dimethylphenyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 63437609
(3-bromophenyl)-(2,5-dimethylphenyl)methanol
CID 61089224
1-[bromo-(2,5-dimethylphenyl)methyl]-2,3-dimethylbenzene
CID 63442341
1-(2,5-dimethylphenyl)ethyl-triphenylphosphanium bromide
CID 87629552
[(2S,3R)-3-(2,5-dimethylphenyl)-4-methylpentan-2-yl] (2S)-2-phenylpropanoate
CID 142400328

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-methyl-1-phenylbutyl)-1,4-dimethylbenzene?
The IUPAC name of 2-(2-bromo-3-methyl-1-phenylbutyl)-1,4-dimethylbenzene (CID 79297893) is 2-(2-bromo-3-methyl-1-phenylbutyl)-1,4-dimethylbenzene.
What is the SMILES notation for 2-(2-bromo-3-methyl-1-phenylbutyl)-1,4-dimethylbenzene?
The canonical SMILES for 2-(2-bromo-3-methyl-1-phenylbutyl)-1,4-dimethylbenzene is Cc1ccc(C)c(C(c2ccccc2)C(Br)C(C)C)c1.
What is the InChIKey of 2-(2-bromo-3-methyl-1-phenylbutyl)-1,4-dimethylbenzene?
The InChIKey is WMSWDSMZQTYLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Br/c1-13(2)19(20)18(16-8-6-5-7-9-16)17-12-14(3)10-11-15(17)4/h5-13,18-19H,1-4H3.
What are the key properties of 2-(2-bromo-3-methyl-1-phenylbutyl)-1,4-dimethylbenzene?
2-(2-bromo-3-methyl-1-phenylbutyl)-1,4-dimethylbenzene has a molecular weight of 331.30 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-methyl-1-phenylbutyl)-1,4-dimethylbenzene is sourced from PubChem (CID 79297893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).