1-(3-bromo-2-methylpropyl)-4-propylbenzene

C13H19Br — CID 64671393

IUPAC1-(3-bromo-2-methylpropyl)-4-propylbenzene
SMILESCCCc1ccc(CC(C)CBr)cc1
InChIInChI=1S/C13H19Br/c1-3-4-12-5-7-13(8-6-12)9-11(2)10-14/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyMZCLVBONBISWEE-UHFFFAOYSA-N
MW255.20 g/mol
LogP4.21
Rot. Bonds5

About 1-(3-bromo-2-methylpropyl)-4-propylbenzene

1-(3-bromo-2-methylpropyl)-4-propylbenzene (PubChem CID 64671393) has the molecular formula C13H19Br and a molecular weight of 255.20 g/mol. Its IUPAC name is 1-(3-bromo-2-methylpropyl)-4-propylbenzene.

Molecular Properties

Compound Name1-(3-bromo-2-methylpropyl)-4-propylbenzene
PubChem CID64671393
Molecular FormulaC13H19Br
Molecular Weight255.20 g/mol
Exact Mass254.07
IUPAC Name1-(3-bromo-2-methylpropyl)-4-propylbenzene
SMILESCCCc1ccc(CC(C)CBr)cc1
InChIInChI=1S/C13H19Br/c1-3-4-12-5-7-13(8-6-12)9-11(2)10-14/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyMZCLVBONBISWEE-UHFFFAOYSA-N
XLogP4.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 54.21
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-(3-bromo-2-methylpropyl)-4-propan-2-ylbenzene
CID 64670401
1-(3-bromo-2-methylpropyl)-4-propoxybenzene
CID 64673355
2-methyl-N-propan-2-yl-3-(4-propylphenyl)propan-1-amine
CID 64663722
1-(3-bromo-2-methylpropyl)-4-ethoxybenzene
CID 64671005
1,4-bis(2-methylbutyl)benzene;ethane
CID 145016411
ethane;2-methylpropane;1-methyl-4-propylbenzene
CID 142174844
1-(1-phenylpropan-2-yl)-4-propylbenzene
CID 57021691
1-methyl-4-[(2R)-1-[4-[2-(4-propylphenyl)ethyl]phenyl]propan-2-yl]benzene
CID 139753489
1-(3-bromo-2-methylpropyl)-4-(trifluoromethoxy)benzene
CID 66048084
N-propyl-1-(4-propylphenyl)propan-2-amine
CID 82262360
1-propyl-4-[(4-propylphenyl)methyl]benzene
CID 4064340
1-(4-bromo-3-methylbutyl)-4-chlorobenzene
CID 64673348

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylpropyl)-4-propylbenzene?
The IUPAC name of 1-(3-bromo-2-methylpropyl)-4-propylbenzene (CID 64671393) is 1-(3-bromo-2-methylpropyl)-4-propylbenzene.
What is the SMILES notation for 1-(3-bromo-2-methylpropyl)-4-propylbenzene?
The canonical SMILES for 1-(3-bromo-2-methylpropyl)-4-propylbenzene is CCCc1ccc(CC(C)CBr)cc1.
What is the InChIKey of 1-(3-bromo-2-methylpropyl)-4-propylbenzene?
The InChIKey is MZCLVBONBISWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br/c1-3-4-12-5-7-13(8-6-12)9-11(2)10-14/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(3-bromo-2-methylpropyl)-4-propylbenzene?
1-(3-bromo-2-methylpropyl)-4-propylbenzene has a molecular weight of 255.20 g/mol, XLogP of 4.21, 5 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-propylbenzene is sourced from PubChem (CID 64671393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).