1-bromo-2-(3-chloro-2-methylbutyl)-4-methoxybenzene

C12H16BrClO — CID 65326952

IUPAC1-bromo-2-(3-chloro-2-methylbutyl)-4-methoxybenzene
SMILESCOc1ccc(Br)c(CC(C)C(C)Cl)c1
InChIInChI=1S/C12H16BrClO/c1-8(9(2)14)6-10-7-11(15-3)4-5-12(10)13/h4-5,7-9H,6H2,1-3H3
InChIKeyIIJZRPMTNNUVJY-UHFFFAOYSA-N
MW291.62 g/mol
LogP4.26
Rot. Bonds4

About 1-bromo-2-(3-chloro-2-methylbutyl)-4-methoxybenzene

1-bromo-2-(3-chloro-2-methylbutyl)-4-methoxybenzene (PubChem CID 65326952) has the molecular formula C12H16BrClO and a molecular weight of 291.62 g/mol. Its IUPAC name is 1-bromo-2-(3-chloro-2-methylbutyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-bromo-2-(3-chloro-2-methylbutyl)-4-methoxybenzene
PubChem CID65326952
Molecular FormulaC12H16BrClO
Molecular Weight291.62 g/mol
Exact Mass290.01
IUPAC Name1-bromo-2-(3-chloro-2-methylbutyl)-4-methoxybenzene
SMILESCOc1ccc(Br)c(CC(C)C(C)Cl)c1
InChIInChI=1S/C12H16BrClO/c1-8(9(2)14)6-10-7-11(15-3)4-5-12(10)13/h4-5,7-9H,6H2,1-3H3
InChIKeyIIJZRPMTNNUVJY-UHFFFAOYSA-N
XLogP4.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.62
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-(4-chloro-2-methylpentyl)-4-methoxybenzene
CID 65326063
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-ol
CID 65328089
1-(2-bromo-5-methoxyphenyl)-4-methoxy-3-methylbutan-2-ol
CID 116502554
4-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-amine
CID 81013376
1-(2-bromo-5-methoxyphenyl)-N-ethylpropan-2-amine
CID 65325217
1-(2-bromo-5-methoxyphenyl)-3-methylhexan-2-ol
CID 65327514
1-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]-4-methoxybenzene
CID 83139272
1-(6-bicyclo[3.1.0]hexanyl)-2-(2-bromo-5-methoxyphenyl)ethanamine
CID 115862194
1-(2-bromo-5-methoxyphenyl)-3-cyclopropylbutan-2-amine
CID 115862327
1-(2-bromo-5-methoxyphenyl)-4-methoxypentan-2-ol
CID 113391274
3-[(2-bromo-5-methoxyphenyl)methyl]pentan-2-one
CID 65323268
1-(2-bromo-5-methoxyphenyl)-N,3-dimethylhexan-2-amine
CID 115862124

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(3-chloro-2-methylbutyl)-4-methoxybenzene?
The IUPAC name of 1-bromo-2-(3-chloro-2-methylbutyl)-4-methoxybenzene (CID 65326952) is 1-bromo-2-(3-chloro-2-methylbutyl)-4-methoxybenzene.
What is the SMILES notation for 1-bromo-2-(3-chloro-2-methylbutyl)-4-methoxybenzene?
The canonical SMILES for 1-bromo-2-(3-chloro-2-methylbutyl)-4-methoxybenzene is COc1ccc(Br)c(CC(C)C(C)Cl)c1.
What is the InChIKey of 1-bromo-2-(3-chloro-2-methylbutyl)-4-methoxybenzene?
The InChIKey is IIJZRPMTNNUVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClO/c1-8(9(2)14)6-10-7-11(15-3)4-5-12(10)13/h4-5,7-9H,6H2,1-3H3.
What are the key properties of 1-bromo-2-(3-chloro-2-methylbutyl)-4-methoxybenzene?
1-bromo-2-(3-chloro-2-methylbutyl)-4-methoxybenzene has a molecular weight of 291.62 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(3-chloro-2-methylbutyl)-4-methoxybenzene is sourced from PubChem (CID 65326952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).