2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-1-methoxy-4-methylbenzene

C18H20BrClO — CID 66043726

IUPAC2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1CC(CBr)Cc1cccc(Cl)c1
InChIInChI=1S/C18H20BrClO/c1-13-6-7-18(21-2)16(8-13)10-15(12-19)9-14-4-3-5-17(20)11-14/h3-8,11,15H,9-10,12H2,1-2H3
InChIKeyMACCHNCAJVKNHI-UHFFFAOYSA-N
MW367.71 g/mol
LogP5.45
Rot. Bonds6

About 2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-1-methoxy-4-methylbenzene

2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-1-methoxy-4-methylbenzene (PubChem CID 66043726) has the molecular formula C18H20BrClO and a molecular weight of 367.71 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-1-methoxy-4-methylbenzene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-1-methoxy-4-methylbenzene
PubChem CID66043726
Molecular FormulaC18H20BrClO
Molecular Weight367.71 g/mol
Exact Mass366.04
IUPAC Name2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1CC(CBr)Cc1cccc(Cl)c1
InChIInChI=1S/C18H20BrClO/c1-13-6-7-18(21-2)16(8-13)10-15(12-19)9-14-4-3-5-17(20)11-14/h3-8,11,15H,9-10,12H2,1-2H3
InChIKeyMACCHNCAJVKNHI-UHFFFAOYSA-N
XLogP5.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.71
LogP ≤ 55.45
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-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-1-methoxy-4-methylbenzene
CID 66042915
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene
CID 66040904
4-chloro-2-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-1-methoxybenzene
CID 66048357
4-bromo-2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1-methoxybenzene
CID 66041326
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,3-difluorobenzene
CID 66042525
2-[(3-bromophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)propan-1-amine
CID 63496704
1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-2-methoxybenzene
CID 66041110
3-(3-chlorophenyl)-2-(2-methoxy-5-methylphenyl)propan-1-amine
CID 82139605
1-bromo-3-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]benzene
CID 66041720
1-[2-(bromomethyl)-5-methoxypentyl]-3-chlorobenzene
CID 66040719
2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-5-ethylthiophene
CID 66042924
1-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-3,5-dimethylbenzene
CID 66042111

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-1-methoxy-4-methylbenzene?
The IUPAC name of 2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-1-methoxy-4-methylbenzene (CID 66043726) is 2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-1-methoxy-4-methylbenzene.
What is the SMILES notation for 2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-1-methoxy-4-methylbenzene?
The canonical SMILES for 2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-1-methoxy-4-methylbenzene is COc1ccc(C)cc1CC(CBr)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-1-methoxy-4-methylbenzene?
The InChIKey is MACCHNCAJVKNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClO/c1-13-6-7-18(21-2)16(8-13)10-15(12-19)9-14-4-3-5-17(20)11-14/h3-8,11,15H,9-10,12H2,1-2H3.
What are the key properties of 2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-1-methoxy-4-methylbenzene?
2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-1-methoxy-4-methylbenzene has a molecular weight of 367.71 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-1-methoxy-4-methylbenzene is sourced from PubChem (CID 66043726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).