1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene

C12H17ClO2 — CID 103985127

IUPAC1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene
SMILESCOCC(CCl)Cc1cccc(OC)c1
InChIInChI=1S/C12H17ClO2/c1-14-9-11(8-13)6-10-4-3-5-12(7-10)15-2/h3-5,7,11H,6,8-9H2,1-2H3
InChIKeyBFYGCTHFABNSKM-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.74
Rot. Bonds6

About 1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene

1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene (PubChem CID 103985127) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene
PubChem CID103985127
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene
SMILESCOCC(CCl)Cc1cccc(OC)c1
InChIInChI=1S/C12H17ClO2/c1-14-9-11(8-13)6-10-4-3-5-12(7-10)15-2/h3-5,7,11H,6,8-9H2,1-2H3
InChIKeyBFYGCTHFABNSKM-UHFFFAOYSA-N
XLogP2.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(chloromethyl)-4-methoxybutyl]-3-methoxybenzene
CID 66050110
1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene
CID 66033705
1-[2-(chloromethyl)-4-methylheptyl]-3-methoxybenzene
CID 66047710
2-chloro-4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-1-fluorobenzene
CID 103042043
1-[2-(chloromethyl)-4-methylsulfonylbutyl]-3-methoxybenzene
CID 66048810
1-chloro-2-(3-methoxyphenyl)ethanamine
CID 67681258
1-[2-(chloromethyl)-5-methylsulfonylpentyl]-3-methoxybenzene
CID 66048149
4-chloro-1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-2-fluorobenzene
CID 114861945
2-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376013
4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]oxane
CID 66048148
1-[2-(bromomethyl)-5-methoxypentyl]-3-methoxybenzene
CID 66041333
1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methoxybenzene
CID 66036179

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene?
The IUPAC name of 1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene (CID 103985127) is 1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene?
The canonical SMILES for 1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene is COCC(CCl)Cc1cccc(OC)c1.
What is the InChIKey of 1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene?
The InChIKey is BFYGCTHFABNSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2/c1-14-9-11(8-13)6-10-4-3-5-12(7-10)15-2/h3-5,7,11H,6,8-9H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene?
1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene has a molecular weight of 228.72 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene is sourced from PubChem (CID 103985127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).