1-[2-(chloromethyl)butyl]-2-methoxybenzene

C12H17ClO — CID 66035902

IUPAC1-[2-(chloromethyl)butyl]-2-methoxybenzene
SMILESCCC(CCl)Cc1ccccc1OC
InChIInChI=1S/C12H17ClO/c1-3-10(9-13)8-11-6-4-5-7-12(11)14-2/h4-7,10H,3,8-9H2,1-2H3
InChIKeyNIXMZSMNWFKEHA-UHFFFAOYSA-N
MW212.72 g/mol
LogP3.50
Rot. Bonds5

About 1-[2-(chloromethyl)butyl]-2-methoxybenzene

1-[2-(chloromethyl)butyl]-2-methoxybenzene (PubChem CID 66035902) has the molecular formula C12H17ClO and a molecular weight of 212.72 g/mol. Its IUPAC name is 1-[2-(chloromethyl)butyl]-2-methoxybenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)butyl]-2-methoxybenzene
PubChem CID66035902
Molecular FormulaC12H17ClO
Molecular Weight212.72 g/mol
Exact Mass212.10
IUPAC Name1-[2-(chloromethyl)butyl]-2-methoxybenzene
SMILESCCC(CCl)Cc1ccccc1OC
InChIInChI=1S/C12H17ClO/c1-3-10(9-13)8-11-6-4-5-7-12(11)14-2/h4-7,10H,3,8-9H2,1-2H3
InChIKeyNIXMZSMNWFKEHA-UHFFFAOYSA-N
XLogP3.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 53.50
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-[2-(chloromethyl)pentyl]-2-methoxybenzene
CID 66034984
1-[2-(chloromethyl)-3-ethoxypropyl]-2-methoxybenzene
CID 103985134
1-(2-ethylhexyl)-2-methoxybenzene
CID 160716483
2-[(2-methoxyphenyl)methyl]-N-methylbutan-1-amine
CID 62530565
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methoxybenzene
CID 66033709
3-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]furan
CID 83182238
1-[2-(chloromethyl)-4-propylsulfonylbutyl]-2-methoxybenzene
CID 106734545
3-chloro-4-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]pyridine
CID 66048175
[4-ethyl-1-(2-methoxyphenyl)hexan-2-yl]hydrazine
CID 105205098
3-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]-1-methylpyrazole
CID 82871632
4-bromo-2-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]-1-fluorobenzene
CID 66049693
1-[2-(chloromethyl)butyl]naphthalene
CID 66034781

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)butyl]-2-methoxybenzene?
The IUPAC name of 1-[2-(chloromethyl)butyl]-2-methoxybenzene (CID 66035902) is 1-[2-(chloromethyl)butyl]-2-methoxybenzene.
What is the SMILES notation for 1-[2-(chloromethyl)butyl]-2-methoxybenzene?
The canonical SMILES for 1-[2-(chloromethyl)butyl]-2-methoxybenzene is CCC(CCl)Cc1ccccc1OC.
What is the InChIKey of 1-[2-(chloromethyl)butyl]-2-methoxybenzene?
The InChIKey is NIXMZSMNWFKEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO/c1-3-10(9-13)8-11-6-4-5-7-12(11)14-2/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)butyl]-2-methoxybenzene?
1-[2-(chloromethyl)butyl]-2-methoxybenzene has a molecular weight of 212.72 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)butyl]-2-methoxybenzene is sourced from PubChem (CID 66035902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).