2-bromo-1-(1-bromo-3-cyclohexylpropyl)-4-methoxybenzene

C16H22Br2O — CID 63443780

IUPAC2-bromo-1-(1-bromo-3-cyclohexylpropyl)-4-methoxybenzene
SMILESCOc1ccc(C(Br)CCC2CCCCC2)c(Br)c1
InChIInChI=1S/C16H22Br2O/c1-19-13-8-9-14(16(18)11-13)15(17)10-7-12-5-3-2-4-6-12/h8-9,11-12,15H,2-7,10H2,1H3
InChIKeyXNJMVHRPZAMNFC-UHFFFAOYSA-N
MW390.16 g/mol
LogP6.25
Rot. Bonds5

About 2-bromo-1-(1-bromo-3-cyclohexylpropyl)-4-methoxybenzene

2-bromo-1-(1-bromo-3-cyclohexylpropyl)-4-methoxybenzene (PubChem CID 63443780) has the molecular formula C16H22Br2O and a molecular weight of 390.16 g/mol. Its IUPAC name is 2-bromo-1-(1-bromo-3-cyclohexylpropyl)-4-methoxybenzene.

Molecular Properties

Compound Name2-bromo-1-(1-bromo-3-cyclohexylpropyl)-4-methoxybenzene
PubChem CID63443780
Molecular FormulaC16H22Br2O
Molecular Weight390.16 g/mol
Exact Mass388.00
IUPAC Name2-bromo-1-(1-bromo-3-cyclohexylpropyl)-4-methoxybenzene
SMILESCOc1ccc(C(Br)CCC2CCCCC2)c(Br)c1
InChIInChI=1S/C16H22Br2O/c1-19-13-8-9-14(16(18)11-13)15(17)10-7-12-5-3-2-4-6-12/h8-9,11-12,15H,2-7,10H2,1H3
InChIKeyXNJMVHRPZAMNFC-UHFFFAOYSA-N
XLogP6.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.16
LogP ≤ 56.25
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

2-bromo-1-(1-bromo-2-cyclohexylethyl)-4-methoxybenzene
CID 63443650
4-bromo-2-(1-bromo-3-cyclopentylpropyl)-1-methoxybenzene
CID 63435537
3-cyclopentyl-1-(2,4-dimethoxyphenyl)propan-1-ol
CID 61088448
[bromo-(2-bromo-4-methoxyphenyl)methyl]cyclooctane
CID 65021185
1-(1-bromo-3-cyclohexylpropyl)-2,4-dimethylbenzene
CID 63438485
2-(1-bromo-3-cyclohexylpropyl)-1,3-difluoro-5-methoxybenzene
CID 63435242
1-(2-bromo-5-methoxyphenyl)-4-cyclopentylbutan-2-amine
CID 115862330
1-(2-bromo-4,5-dimethoxyphenyl)-3-cyclohexylpropan-1-amine
CID 43118223
1-(2-bromo-4-methoxyphenyl)-2-cycloheptyl-N-ethylethanamine
CID 114457634
1,4-dibromo-2-(1-bromo-3-cyclopentylpropyl)benzene
CID 55200090
1-(2-bromo-4-methoxyphenyl)-2-cyclobutylethanol
CID 103165431
[1-(2-bromo-5-methoxyphenyl)-3-cyclopropylpropyl]hydrazine
CID 105315167

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(1-bromo-3-cyclohexylpropyl)-4-methoxybenzene?
The IUPAC name of 2-bromo-1-(1-bromo-3-cyclohexylpropyl)-4-methoxybenzene (CID 63443780) is 2-bromo-1-(1-bromo-3-cyclohexylpropyl)-4-methoxybenzene.
What is the SMILES notation for 2-bromo-1-(1-bromo-3-cyclohexylpropyl)-4-methoxybenzene?
The canonical SMILES for 2-bromo-1-(1-bromo-3-cyclohexylpropyl)-4-methoxybenzene is COc1ccc(C(Br)CCC2CCCCC2)c(Br)c1.
What is the InChIKey of 2-bromo-1-(1-bromo-3-cyclohexylpropyl)-4-methoxybenzene?
The InChIKey is XNJMVHRPZAMNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Br2O/c1-19-13-8-9-14(16(18)11-13)15(17)10-7-12-5-3-2-4-6-12/h8-9,11-12,15H,2-7,10H2,1H3.
What are the key properties of 2-bromo-1-(1-bromo-3-cyclohexylpropyl)-4-methoxybenzene?
2-bromo-1-(1-bromo-3-cyclohexylpropyl)-4-methoxybenzene has a molecular weight of 390.16 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(1-bromo-3-cyclohexylpropyl)-4-methoxybenzene is sourced from PubChem (CID 63443780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).