1-(bromomethyl)-4-(4-methylpentan-2-yl)benzene

C13H19Br — CID 89159529

IUPAC1-(bromomethyl)-4-(4-methylpentan-2-yl)benzene
SMILESCC(C)CC(C)c1ccc(CBr)cc1
InChIInChI=1S/C13H19Br/c1-10(2)8-11(3)13-6-4-12(9-14)5-7-13/h4-7,10-11H,8-9H2,1-3H3
InChIKeyNCOGWCYCSHNHHE-UHFFFAOYSA-N
MW255.20 g/mol
LogP4.73
Rot. Bonds4

About 1-(bromomethyl)-4-(4-methylpentan-2-yl)benzene

1-(bromomethyl)-4-(4-methylpentan-2-yl)benzene (PubChem CID 89159529) has the molecular formula C13H19Br and a molecular weight of 255.20 g/mol. Its IUPAC name is 1-(bromomethyl)-4-(4-methylpentan-2-yl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-(4-methylpentan-2-yl)benzene
PubChem CID89159529
Molecular FormulaC13H19Br
Molecular Weight255.20 g/mol
Exact Mass254.07
IUPAC Name1-(bromomethyl)-4-(4-methylpentan-2-yl)benzene
SMILESCC(C)CC(C)c1ccc(CBr)cc1
InChIInChI=1S/C13H19Br/c1-10(2)8-11(3)13-6-4-12(9-14)5-7-13/h4-7,10-11H,8-9H2,1-3H3
InChIKeyNCOGWCYCSHNHHE-UHFFFAOYSA-N
XLogP4.73
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 ≤ 54.73
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-[4-(bromomethyl)phenyl]ethanol
CID 90882765
1-[(2S)-1-bromopropan-2-yl]-4-(2-methylpropyl)benzene
CID 11043315
1-(bromomethyl)-4-[(1R,2S)-1,2-dibromo-2-[4-(bromomethyl)phenyl]ethyl]benzene
CID 98159586
1-(4-methylpentan-2-yl)-4-nitrosobenzene
CID 138456067
1-(bromomethyl)-4-(dichloromethyl)benzene
CID 19010251
1-ethoxy-4-(4-methylpentan-2-yl)benzene
CID 57011514
3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol
CID 171861047
1-(4-bromopentan-2-yl)-4-methylbenzene
CID 64718589
1-(4-bromopentan-2-yl)-4-fluorobenzene
CID 64721249
1-(bromomethyl)-4-propan-2-ylbenzene;propanoic acid
CID 175500181
3-[4-(bromomethyl)phenyl]-1-hydroxybutan-2-one
CID 129174735
4-(4,6-dimethylheptan-2-yl)phenol
CID 6427088

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-(4-methylpentan-2-yl)benzene?
The IUPAC name of 1-(bromomethyl)-4-(4-methylpentan-2-yl)benzene (CID 89159529) is 1-(bromomethyl)-4-(4-methylpentan-2-yl)benzene.
What is the SMILES notation for 1-(bromomethyl)-4-(4-methylpentan-2-yl)benzene?
The canonical SMILES for 1-(bromomethyl)-4-(4-methylpentan-2-yl)benzene is CC(C)CC(C)c1ccc(CBr)cc1.
What is the InChIKey of 1-(bromomethyl)-4-(4-methylpentan-2-yl)benzene?
The InChIKey is NCOGWCYCSHNHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br/c1-10(2)8-11(3)13-6-4-12(9-14)5-7-13/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 1-(bromomethyl)-4-(4-methylpentan-2-yl)benzene?
1-(bromomethyl)-4-(4-methylpentan-2-yl)benzene has a molecular weight of 255.20 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-(4-methylpentan-2-yl)benzene is sourced from PubChem (CID 89159529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).