(2-bromo-3,3-dimethylpentyl)benzene

C13H19Br — CID 63529714

IUPAC(2-bromo-3,3-dimethylpentyl)benzene
SMILESCCC(C)(C)C(Br)Cc1ccccc1
InChIInChI=1S/C13H19Br/c1-4-13(2,3)12(14)10-11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3
InChIKeyMBEHDSMGGOGISJ-UHFFFAOYSA-N
MW255.20 g/mol
LogP4.43
Rot. Bonds4

About (2-bromo-3,3-dimethylpentyl)benzene

(2-bromo-3,3-dimethylpentyl)benzene (PubChem CID 63529714) has the molecular formula C13H19Br and a molecular weight of 255.20 g/mol. Its IUPAC name is (2-bromo-3,3-dimethylpentyl)benzene.

Molecular Properties

Compound Name(2-bromo-3,3-dimethylpentyl)benzene
PubChem CID63529714
Molecular FormulaC13H19Br
Molecular Weight255.20 g/mol
Exact Mass254.07
IUPAC Name(2-bromo-3,3-dimethylpentyl)benzene
SMILESCCC(C)(C)C(Br)Cc1ccccc1
InChIInChI=1S/C13H19Br/c1-4-13(2,3)12(14)10-11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3
InChIKeyMBEHDSMGGOGISJ-UHFFFAOYSA-N
XLogP4.43
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 ≤ 54.43
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

(3S)-3-benzyl-4,4-dimethylhexan-1-amine
CID 71001493
(3-bromo-3-chloro-2-methylpropyl)benzene
CID 69284055
(3-bromo-2,4-dimethylpentyl)benzene
CID 79298231
(3-bromo-2-methylhexyl)benzene
CID 83051885
2,2,4-trimethyl-1,5-diphenylpentan-3-ol
CID 139443987
(2-bromo-2-ethoxyethyl)benzene
CID 18694508
3,3-diethyl-1-phenylpentan-2-ol
CID 141275578
(1R)-1-bromo-2-phenylethanamine
CID 164702405
2,3-dimethylbutylbenzene
CID 12054035
3,3-dimethyl-1-phenylbutan-2-ol
CID 5051506
(2S)-3,3-dimethyl-1-phenylbutan-2-ol
CID 12689722
1,3-diphenylpropan-2-ylsilane
CID 123615026

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3,3-dimethylpentyl)benzene?
The IUPAC name of (2-bromo-3,3-dimethylpentyl)benzene (CID 63529714) is (2-bromo-3,3-dimethylpentyl)benzene.
What is the SMILES notation for (2-bromo-3,3-dimethylpentyl)benzene?
The canonical SMILES for (2-bromo-3,3-dimethylpentyl)benzene is CCC(C)(C)C(Br)Cc1ccccc1.
What is the InChIKey of (2-bromo-3,3-dimethylpentyl)benzene?
The InChIKey is MBEHDSMGGOGISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br/c1-4-13(2,3)12(14)10-11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3.
What are the key properties of (2-bromo-3,3-dimethylpentyl)benzene?
(2-bromo-3,3-dimethylpentyl)benzene has a molecular weight of 255.20 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3,3-dimethylpentyl)benzene is sourced from PubChem (CID 63529714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).