[(2S)-3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]benzene

C13H19BrO — CID 155973043

IUPAC[(2S)-3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]benzene
SMILESCC(C)(C)O[C@H](CBr)Cc1ccccc1
InChIInChI=1S/C13H19BrO/c1-13(2,3)15-12(10-14)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyJXWQVUKMDNNRBU-LBPRGKRZSA-N
MW271.20 g/mol
LogP3.81
Rot. Bonds4

About [(2S)-3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]benzene

[(2S)-3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]benzene (PubChem CID 155973043) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is [(2S)-3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]benzene.

Molecular Properties

Compound Name[(2S)-3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]benzene
PubChem CID155973043
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name[(2S)-3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]benzene
SMILESCC(C)(C)O[C@H](CBr)Cc1ccccc1
InChIInChI=1S/C13H19BrO/c1-13(2,3)15-12(10-14)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyJXWQVUKMDNNRBU-LBPRGKRZSA-N
XLogP3.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(2S)-3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]benzene?
The IUPAC name of [(2S)-3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]benzene (CID 155973043) is [(2S)-3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]benzene.
What is the SMILES notation for [(2S)-3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]benzene?
The canonical SMILES for [(2S)-3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]benzene is CC(C)(C)O[C@H](CBr)Cc1ccccc1.
What is the InChIKey of [(2S)-3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]benzene?
The InChIKey is JXWQVUKMDNNRBU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19BrO/c1-13(2,3)15-12(10-14)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of [(2S)-3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]benzene?
[(2S)-3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]benzene has a molecular weight of 271.20 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-bromo-2-[(2-methylpropan-2-yl)oxy]propyl]benzene is sourced from PubChem (CID 155973043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).