[2-(chloromethyl)-4-methoxybutyl]benzene

C12H17ClO — CID 66034058

IUPAC[2-(chloromethyl)-4-methoxybutyl]benzene
SMILESCOCCC(CCl)Cc1ccccc1
InChIInChI=1S/C12H17ClO/c1-14-8-7-12(10-13)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyIJQABWJIFAHIEI-UHFFFAOYSA-N
MW212.72 g/mol
LogP3.12
Rot. Bonds6

About [2-(chloromethyl)-4-methoxybutyl]benzene

[2-(chloromethyl)-4-methoxybutyl]benzene (PubChem CID 66034058) has the molecular formula C12H17ClO and a molecular weight of 212.72 g/mol. Its IUPAC name is [2-(chloromethyl)-4-methoxybutyl]benzene.

Molecular Properties

Compound Name[2-(chloromethyl)-4-methoxybutyl]benzene
PubChem CID66034058
Molecular FormulaC12H17ClO
Molecular Weight212.72 g/mol
Exact Mass212.10
IUPAC Name[2-(chloromethyl)-4-methoxybutyl]benzene
SMILESCOCCC(CCl)Cc1ccccc1
InChIInChI=1S/C12H17ClO/c1-14-8-7-12(10-13)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyIJQABWJIFAHIEI-UHFFFAOYSA-N
XLogP3.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 53.12
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

[4-methoxy-2-(2-methoxyethyl)butyl]benzene
CID 175035100
1-[2-(chloromethyl)-4-methoxybutyl]-3-methoxybenzene
CID 66050110
2-benzyl-4-methoxy-N-(2-methylpropyl)butan-1-amine
CID 62530667
[(2S)-4-methoxy-2-methylbutyl]benzene
CID 70313401
1-[2-(chloromethyl)-6-methoxyhexyl]-4-methylbenzene
CID 104650668
1-[2-(chloromethyl)-5-methoxypentyl]-4-methoxybenzene
CID 66034598
[2-(bromomethyl)-6-methoxyhexyl]benzene
CID 104650695
2-benzyl-6-methoxyhexan-1-amine
CID 104649139
1-[2-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]butyl]-3-methylbenzene
CID 112592411
1-[2-(chloromethyl)-5-phenoxypentyl]-4-methylbenzene
CID 66034582
[(1R,2S)-2-benzyl-1-deuterio-3-methoxypropyl]benzene
CID 136901487
[4-tert-butylsulfonyl-2-(chloromethyl)butyl]benzene
CID 106734484

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)-4-methoxybutyl]benzene?
The IUPAC name of [2-(chloromethyl)-4-methoxybutyl]benzene (CID 66034058) is [2-(chloromethyl)-4-methoxybutyl]benzene.
What is the SMILES notation for [2-(chloromethyl)-4-methoxybutyl]benzene?
The canonical SMILES for [2-(chloromethyl)-4-methoxybutyl]benzene is COCCC(CCl)Cc1ccccc1.
What is the InChIKey of [2-(chloromethyl)-4-methoxybutyl]benzene?
The InChIKey is IJQABWJIFAHIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO/c1-14-8-7-12(10-13)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3.
What are the key properties of [2-(chloromethyl)-4-methoxybutyl]benzene?
[2-(chloromethyl)-4-methoxybutyl]benzene has a molecular weight of 212.72 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)-4-methoxybutyl]benzene is sourced from PubChem (CID 66034058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).