1-(3-bromo-4-methylpentyl)-3,5-dimethylbenzene

C14H21Br — CID 63471621

IUPAC1-(3-bromo-4-methylpentyl)-3,5-dimethylbenzene
SMILESCc1cc(C)cc(CCC(Br)C(C)C)c1
InChIInChI=1S/C14H21Br/c1-10(2)14(15)6-5-13-8-11(3)7-12(4)9-13/h7-10,14H,5-6H2,1-4H3
InChIKeyREOHNWFHQHYJEE-UHFFFAOYSA-N
MW269.23 g/mol
LogP4.66
Rot. Bonds4

About 1-(3-bromo-4-methylpentyl)-3,5-dimethylbenzene

1-(3-bromo-4-methylpentyl)-3,5-dimethylbenzene (PubChem CID 63471621) has the molecular formula C14H21Br and a molecular weight of 269.23 g/mol. Its IUPAC name is 1-(3-bromo-4-methylpentyl)-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-(3-bromo-4-methylpentyl)-3,5-dimethylbenzene
PubChem CID63471621
Molecular FormulaC14H21Br
Molecular Weight269.23 g/mol
Exact Mass268.08
IUPAC Name1-(3-bromo-4-methylpentyl)-3,5-dimethylbenzene
SMILESCc1cc(C)cc(CCC(Br)C(C)C)c1
InChIInChI=1S/C14H21Br/c1-10(2)14(15)6-5-13-8-11(3)7-12(4)9-13/h7-10,14H,5-6H2,1-4H3
InChIKeyREOHNWFHQHYJEE-UHFFFAOYSA-N
XLogP4.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 54.66
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

Mesitylene
CID 7947
1,3-Diethylbenzene
CID 8864
M-Cymene
CID 10812
3-Ethyltoluene
CID 12100
Phenethyl bromide
CID 7666
1,3-Diisopropylbenzene
CID 7450
m-Xylyl bromide
CID 12099
1,3,5-Triisopropylbenzene
CID 12860
(1,2-Dibromoethyl)benzene
CID 7145
(1-Bromoethyl)benzene
CID 11454
Benzene, 1,3-bis(bromomethyl)-
CID 69373
5-Tert-butyl-m-xylene
CID 7378

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylpentyl)-3,5-dimethylbenzene?
The IUPAC name of 1-(3-bromo-4-methylpentyl)-3,5-dimethylbenzene (CID 63471621) is 1-(3-bromo-4-methylpentyl)-3,5-dimethylbenzene.
What is the SMILES notation for 1-(3-bromo-4-methylpentyl)-3,5-dimethylbenzene?
The canonical SMILES for 1-(3-bromo-4-methylpentyl)-3,5-dimethylbenzene is Cc1cc(C)cc(CCC(Br)C(C)C)c1.
What is the InChIKey of 1-(3-bromo-4-methylpentyl)-3,5-dimethylbenzene?
The InChIKey is REOHNWFHQHYJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Br/c1-10(2)14(15)6-5-13-8-11(3)7-12(4)9-13/h7-10,14H,5-6H2,1-4H3.
What are the key properties of 1-(3-bromo-4-methylpentyl)-3,5-dimethylbenzene?
1-(3-bromo-4-methylpentyl)-3,5-dimethylbenzene has a molecular weight of 269.23 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylpentyl)-3,5-dimethylbenzene is sourced from PubChem (CID 63471621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).