1-(3-bromo-2-methylpropyl)-4-propan-2-ylbenzene

C13H19Br — CID 64670401

IUPAC1-(3-bromo-2-methylpropyl)-4-propan-2-ylbenzene
SMILESCC(CBr)Cc1ccc(C(C)C)cc1
InChIInChI=1S/C13H19Br/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,10-11H,8-9H2,1-3H3
InChIKeySMPLLKPXTJLQAV-UHFFFAOYSA-N
MW255.20 g/mol
LogP4.38
Rot. Bonds4

About 1-(3-bromo-2-methylpropyl)-4-propan-2-ylbenzene

1-(3-bromo-2-methylpropyl)-4-propan-2-ylbenzene (PubChem CID 64670401) has the molecular formula C13H19Br and a molecular weight of 255.20 g/mol. Its IUPAC name is 1-(3-bromo-2-methylpropyl)-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(3-bromo-2-methylpropyl)-4-propan-2-ylbenzene
PubChem CID64670401
Molecular FormulaC13H19Br
Molecular Weight255.20 g/mol
Exact Mass254.07
IUPAC Name1-(3-bromo-2-methylpropyl)-4-propan-2-ylbenzene
SMILESCC(CBr)Cc1ccc(C(C)C)cc1
InChIInChI=1S/C13H19Br/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,10-11H,8-9H2,1-3H3
InChIKeySMPLLKPXTJLQAV-UHFFFAOYSA-N
XLogP4.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-2-methylpropyl)-4-propan-2-ylbenzene 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

1-(2-bromopropyl)-4-propan-2-ylbenzene
CID 82254877
4-methyl-5-(4-propan-2-ylphenyl)pentan-2-amine
CID 64718514
ethane;methane;1-(2-methylpropyl)-4-propan-2-ylbenzene
CID 144724990
1-(3-bromo-2-methylpropyl)-4-propylbenzene
CID 64671393
1-[2-(bromomethyl)-3-(4-chlorophenyl)propyl]-4-propan-2-ylbenzene
CID 66041082
1-(3-bromo-2-methylpropyl)-4-ethoxybenzene
CID 64671005
N,3-dimethyl-4-(4-propan-2-ylphenyl)butan-1-amine
CID 79018604
ethane;1-ethyl-4-propan-2-ylbenzene
CID 145053715
1-[(2S)-1-bromopropan-2-yl]-4-(2-methylpropyl)benzene
CID 11043315
N-tert-butyl-2-methyl-3-(4-propan-2-ylphenyl)propan-1-amine
CID 63496736
1-bromo-2-[1-bromo-3-(4-propan-2-ylphenyl)propan-2-yl]benzene
CID 79454413
1-(3-bromo-2-methylpropyl)-4-propoxybenzene
CID 64673355

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylpropyl)-4-propan-2-ylbenzene?
The IUPAC name of 1-(3-bromo-2-methylpropyl)-4-propan-2-ylbenzene (CID 64670401) is 1-(3-bromo-2-methylpropyl)-4-propan-2-ylbenzene.
What is the SMILES notation for 1-(3-bromo-2-methylpropyl)-4-propan-2-ylbenzene?
The canonical SMILES for 1-(3-bromo-2-methylpropyl)-4-propan-2-ylbenzene is CC(CBr)Cc1ccc(C(C)C)cc1.
What is the InChIKey of 1-(3-bromo-2-methylpropyl)-4-propan-2-ylbenzene?
The InChIKey is SMPLLKPXTJLQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 1-(3-bromo-2-methylpropyl)-4-propan-2-ylbenzene?
1-(3-bromo-2-methylpropyl)-4-propan-2-ylbenzene has a molecular weight of 255.20 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylpropyl)-4-propan-2-ylbenzene is sourced from PubChem (CID 64670401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).