1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene

C18H21ClO — CID 66033705

IUPAC1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene
SMILESCOc1cccc(CC(CCl)Cc2ccc(C)cc2)c1
InChIInChI=1S/C18H21ClO/c1-14-6-8-15(9-7-14)10-17(13-19)11-16-4-3-5-18(12-16)20-2/h3-9,12,17H,10-11,13H2,1-2H3
InChIKeyPUUAPRKZAPTTKZ-UHFFFAOYSA-N
MW288.82 g/mol
LogP4.64
Rot. Bonds6

About 1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene

1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene (PubChem CID 66033705) has the molecular formula C18H21ClO and a molecular weight of 288.82 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene
PubChem CID66033705
Molecular FormulaC18H21ClO
Molecular Weight288.82 g/mol
Exact Mass288.13
IUPAC Name1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene
SMILESCOc1cccc(CC(CCl)Cc2ccc(C)cc2)c1
InChIInChI=1S/C18H21ClO/c1-14-6-8-15(9-7-14)10-17(13-19)11-16-4-3-5-18(12-16)20-2/h3-9,12,17H,10-11,13H2,1-2H3
InChIKeyPUUAPRKZAPTTKZ-UHFFFAOYSA-N
XLogP4.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 54.64
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-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)propan-1-amine
CID 62503999
1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene
CID 103985127
2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene
CID 103042043
1-[2-(chloromethyl)-4-methoxybutyl]-3-methoxybenzene
CID 66050110
1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methoxybenzene
CID 66036179
2-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376013
4-chloro-1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-2-fluorobenzene
CID 114861945
1-[2-(chloromethyl)-4-methylheptyl]-3-methoxybenzene
CID 66047710
1-[2-(chloromethyl)-4-methylsulfonylbutyl]-3-methoxybenzene
CID 66048810
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene
CID 63437571
1-chloro-2-(3-methoxyphenyl)ethanamine
CID 67681258
1-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]-3-methylbenzene
CID 79417926

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene?
The IUPAC name of 1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene (CID 66033705) is 1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene?
The canonical SMILES for 1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene is COc1cccc(CC(CCl)Cc2ccc(C)cc2)c1.
What is the InChIKey of 1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene?
The InChIKey is PUUAPRKZAPTTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO/c1-14-6-8-15(9-7-14)10-17(13-19)11-16-4-3-5-18(12-16)20-2/h3-9,12,17H,10-11,13H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene?
1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene has a molecular weight of 288.82 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene is sourced from PubChem (CID 66033705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).