1-(1-bromo-2-phenylpropyl)-2-chloro-4-methoxybenzene

C16H16BrClO — CID 114028903

IUPAC1-(1-bromo-2-phenylpropyl)-2-chloro-4-methoxybenzene
SMILESCOc1ccc(C(Br)C(C)c2ccccc2)c(Cl)c1
InChIInChI=1S/C16H16BrClO/c1-11(12-6-4-3-5-7-12)16(17)14-9-8-13(19-2)10-15(14)18/h3-11,16H,1-2H3
InChIKeyGZVPBBWFMMSNAA-UHFFFAOYSA-N
MW339.66 g/mol
LogP5.59
Rot. Bonds4

About 1-(1-bromo-2-phenylpropyl)-2-chloro-4-methoxybenzene

1-(1-bromo-2-phenylpropyl)-2-chloro-4-methoxybenzene (PubChem CID 114028903) has the molecular formula C16H16BrClO and a molecular weight of 339.66 g/mol. Its IUPAC name is 1-(1-bromo-2-phenylpropyl)-2-chloro-4-methoxybenzene.

Molecular Properties

Compound Name1-(1-bromo-2-phenylpropyl)-2-chloro-4-methoxybenzene
PubChem CID114028903
Molecular FormulaC16H16BrClO
Molecular Weight339.66 g/mol
Exact Mass338.01
IUPAC Name1-(1-bromo-2-phenylpropyl)-2-chloro-4-methoxybenzene
SMILESCOc1ccc(C(Br)C(C)c2ccccc2)c(Cl)c1
InChIInChI=1S/C16H16BrClO/c1-11(12-6-4-3-5-7-12)16(17)14-9-8-13(19-2)10-15(14)18/h3-11,16H,1-2H3
InChIKeyGZVPBBWFMMSNAA-UHFFFAOYSA-N
XLogP5.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.66
LogP ≤ 55.59
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-(1-bromo-2,2-difluoroethyl)-2-chloro-4-methoxybenzene
CID 103514539
2-chloro-1-(1-chloro-2-phenylbutyl)-4-methoxybenzene
CID 63434336
1-[bromo-(4-methylphenyl)methyl]-2-chloro-4-methoxybenzene
CID 55197646
(2-chloro-4-methoxyphenyl)-(2-chlorophenyl)methanol
CID 61081100
2-chloro-1-[chloro-(3-chlorophenyl)methyl]-4-methoxybenzene
CID 63434425
2-chloro-1-(1-chloro-2-phenylethyl)-4-methoxybenzene
CID 63434208
1-[bromo-[3-(difluoromethoxy)phenyl]methyl]-2-chloro-4-methoxybenzene
CID 63442982
(2-chloro-4-methoxyphenyl)methanediamine
CID 116939187
1-[bromo-[2-(trifluoromethyl)phenyl]methyl]-2-chloro-4-methoxybenzene
CID 63443367
2-chloro-1-(2-chloro-4-methoxyphenyl)propan-1-ol
CID 116863695
3-[bromo-(2-chloro-4-methoxyphenyl)methyl]thiophene
CID 61098604
chloro-(2-chloro-4-methoxyphenyl)methanamine
CID 116947787

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-2-phenylpropyl)-2-chloro-4-methoxybenzene?
The IUPAC name of 1-(1-bromo-2-phenylpropyl)-2-chloro-4-methoxybenzene (CID 114028903) is 1-(1-bromo-2-phenylpropyl)-2-chloro-4-methoxybenzene.
What is the SMILES notation for 1-(1-bromo-2-phenylpropyl)-2-chloro-4-methoxybenzene?
The canonical SMILES for 1-(1-bromo-2-phenylpropyl)-2-chloro-4-methoxybenzene is COc1ccc(C(Br)C(C)c2ccccc2)c(Cl)c1.
What is the InChIKey of 1-(1-bromo-2-phenylpropyl)-2-chloro-4-methoxybenzene?
The InChIKey is GZVPBBWFMMSNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO/c1-11(12-6-4-3-5-7-12)16(17)14-9-8-13(19-2)10-15(14)18/h3-11,16H,1-2H3.
What are the key properties of 1-(1-bromo-2-phenylpropyl)-2-chloro-4-methoxybenzene?
1-(1-bromo-2-phenylpropyl)-2-chloro-4-methoxybenzene has a molecular weight of 339.66 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-2-phenylpropyl)-2-chloro-4-methoxybenzene is sourced from PubChem (CID 114028903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).