1-[(1S)-4-bromo-1-phenylbutyl]-2-methylbenzene

C17H19Br — CID 125465352

IUPAC1-[(1S)-4-bromo-1-phenylbutyl]-2-methylbenzene
SMILESCc1ccccc1[C@@H](CCCBr)c1ccccc1
InChIInChI=1S/C17H19Br/c1-14-8-5-6-11-16(14)17(12-7-13-18)15-9-3-2-4-10-15/h2-6,8-11,17H,7,12-13H2,1H3/t17-/m0/s1
InChIKeyJXPXIPHGPVBJSQ-KRWDZBQOSA-N
MW303.24 g/mol
LogP5.30
Rot. Bonds5

About 1-[(1S)-4-bromo-1-phenylbutyl]-2-methylbenzene

1-[(1S)-4-bromo-1-phenylbutyl]-2-methylbenzene (PubChem CID 125465352) has the molecular formula C17H19Br and a molecular weight of 303.24 g/mol. Its IUPAC name is 1-[(1S)-4-bromo-1-phenylbutyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[(1S)-4-bromo-1-phenylbutyl]-2-methylbenzene
PubChem CID125465352
Molecular FormulaC17H19Br
Molecular Weight303.24 g/mol
Exact Mass302.07
IUPAC Name1-[(1S)-4-bromo-1-phenylbutyl]-2-methylbenzene
SMILESCc1ccccc1[C@@H](CCCBr)c1ccccc1
InChIInChI=1S/C17H19Br/c1-14-8-5-6-11-16(14)17(12-7-13-18)15-9-3-2-4-10-15/h2-6,8-11,17H,7,12-13H2,1H3/t17-/m0/s1
InChIKeyJXPXIPHGPVBJSQ-KRWDZBQOSA-N
XLogP5.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.24
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4-bromo-1-phenylbutyl]-2-methylbenzene?
The IUPAC name of 1-[(1S)-4-bromo-1-phenylbutyl]-2-methylbenzene (CID 125465352) is 1-[(1S)-4-bromo-1-phenylbutyl]-2-methylbenzene.
What is the SMILES notation for 1-[(1S)-4-bromo-1-phenylbutyl]-2-methylbenzene?
The canonical SMILES for 1-[(1S)-4-bromo-1-phenylbutyl]-2-methylbenzene is Cc1ccccc1[C@@H](CCCBr)c1ccccc1.
What is the InChIKey of 1-[(1S)-4-bromo-1-phenylbutyl]-2-methylbenzene?
The InChIKey is JXPXIPHGPVBJSQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H19Br/c1-14-8-5-6-11-16(14)17(12-7-13-18)15-9-3-2-4-10-15/h2-6,8-11,17H,7,12-13H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(1S)-4-bromo-1-phenylbutyl]-2-methylbenzene?
1-[(1S)-4-bromo-1-phenylbutyl]-2-methylbenzene has a molecular weight of 303.24 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-4-bromo-1-phenylbutyl]-2-methylbenzene is sourced from PubChem (CID 125465352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).