2-(2-benzyl-3-chloropropyl)-4-bromo-1-methoxybenzene

C17H18BrClO — CID 66034057

IUPAC2-(2-benzyl-3-chloropropyl)-4-bromo-1-methoxybenzene
SMILESCOc1ccc(Br)cc1CC(CCl)Cc1ccccc1
InChIInChI=1S/C17H18BrClO/c1-20-17-8-7-16(18)11-15(17)10-14(12-19)9-13-5-3-2-4-6-13/h2-8,11,14H,9-10,12H2,1H3
InChIKeyOOMLELKKBYRTLM-UHFFFAOYSA-N
MW353.69 g/mol
LogP5.10
Rot. Bonds6

About 2-(2-benzyl-3-chloropropyl)-4-bromo-1-methoxybenzene

2-(2-benzyl-3-chloropropyl)-4-bromo-1-methoxybenzene (PubChem CID 66034057) has the molecular formula C17H18BrClO and a molecular weight of 353.69 g/mol. Its IUPAC name is 2-(2-benzyl-3-chloropropyl)-4-bromo-1-methoxybenzene.

Molecular Properties

Compound Name2-(2-benzyl-3-chloropropyl)-4-bromo-1-methoxybenzene
PubChem CID66034057
Molecular FormulaC17H18BrClO
Molecular Weight353.69 g/mol
Exact Mass352.02
IUPAC Name2-(2-benzyl-3-chloropropyl)-4-bromo-1-methoxybenzene
SMILESCOc1ccc(Br)cc1CC(CCl)Cc1ccccc1
InChIInChI=1S/C17H18BrClO/c1-20-17-8-7-16(18)11-15(17)10-14(12-19)9-13-5-3-2-4-6-13/h2-8,11,14H,9-10,12H2,1H3
InChIKeyOOMLELKKBYRTLM-UHFFFAOYSA-N
XLogP5.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.69
LogP ≤ 55.10
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

N-[(5-bromo-2-methoxyphenyl)methyl]-1-chloro-3-phenylpropan-2-amine
CID 65025817
4-bromo-2-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]-1-fluorobenzene
CID 66049693
4-bromo-2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1-methoxybenzene
CID 66041326
4-bromo-2-(3-chloro-2-methylpropyl)-1-methoxybenzene
CID 66033395
4-chloro-2-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-1-methoxybenzene
CID 66048357
2-bromo-4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1-methoxybenzene
CID 66050769
2-[(5-bromo-2-methoxyphenyl)methyl]-3-(4-methylphenyl)propan-1-ol
CID 66059875
4-bromo-2-[2-(chloromethyl)-3-(4-methoxyphenyl)propyl]-1-fluorobenzene
CID 66036394
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methoxybenzene
CID 66033709
4-bromo-2-[2-(bromomethyl)-3-(2-methylphenyl)propyl]-1-methoxybenzene
CID 66041337
2-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine
CID 62505917
3-(5-bromo-2-methoxyphenyl)-2-phenylpropan-1-ol
CID 66060063

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-3-chloropropyl)-4-bromo-1-methoxybenzene?
The IUPAC name of 2-(2-benzyl-3-chloropropyl)-4-bromo-1-methoxybenzene (CID 66034057) is 2-(2-benzyl-3-chloropropyl)-4-bromo-1-methoxybenzene.
What is the SMILES notation for 2-(2-benzyl-3-chloropropyl)-4-bromo-1-methoxybenzene?
The canonical SMILES for 2-(2-benzyl-3-chloropropyl)-4-bromo-1-methoxybenzene is COc1ccc(Br)cc1CC(CCl)Cc1ccccc1.
What is the InChIKey of 2-(2-benzyl-3-chloropropyl)-4-bromo-1-methoxybenzene?
The InChIKey is OOMLELKKBYRTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClO/c1-20-17-8-7-16(18)11-15(17)10-14(12-19)9-13-5-3-2-4-6-13/h2-8,11,14H,9-10,12H2,1H3.
What are the key properties of 2-(2-benzyl-3-chloropropyl)-4-bromo-1-methoxybenzene?
2-(2-benzyl-3-chloropropyl)-4-bromo-1-methoxybenzene has a molecular weight of 353.69 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-3-chloropropyl)-4-bromo-1-methoxybenzene is sourced from PubChem (CID 66034057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).