1-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxybenzene

C13H17ClO — CID 79334601

IUPAC1-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxybenzene
SMILESCOc1ccccc1C=C(CCl)C(C)C
InChIInChI=1S/C13H17ClO/c1-10(2)12(9-14)8-11-6-4-5-7-13(11)15-3/h4-8,10H,9H2,1-3H3
InChIKeyGFVCLCSCYCHHAI-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.97
Rot. Bonds4

About 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxybenzene

1-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxybenzene (PubChem CID 79334601) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxybenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxybenzene
PubChem CID79334601
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name1-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxybenzene
SMILESCOc1ccccc1C=C(CCl)C(C)C
InChIInChI=1S/C13H17ClO/c1-10(2)12(9-14)8-11-6-4-5-7-13(11)15-3/h4-8,10H,9H2,1-3H3
InChIKeyGFVCLCSCYCHHAI-UHFFFAOYSA-N
XLogP3.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.97
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-[(Z)-3-chloro-2-methylprop-1-enyl]-2-methoxybenzene
CID 131589016
1-[2-(chloromethyl)-3-methylbut-1-enyl]-2,3-difluorobenzene
CID 79334024
3-(2-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 79329267
1-[(Z)-2-chloro-2-nitroethenyl]-2-methoxybenzene
CID 15396657
[2-(2-methoxyphenyl)-1-trimethylsilylethenyl]-trimethylsilane
CID 102296582
(2E,3E)-2,3-bis[(2-methoxyphenyl)methylidene]butanedial
CID 87977206
2-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-3-methylbutan-1-amine
CID 79323028
1-[2-(bromomethyl)-3-methylbut-1-enyl]-3-methoxy-2-propan-2-yloxybenzene
CID 79323643
4-(2-methoxyphenyl)but-3-en-2-ol
CID 72800651
1-[(1E,3E)-2,3-diisocyano-4-(2-methoxyphenyl)buta-1,3-dienyl]-2-methoxybenzene
CID 86626449
3-methyl-2-[[2-(trifluoromethoxy)phenyl]methylidene]butan-1-ol
CID 79334184
2-[2-(chloromethyl)-3-methylbut-1-enyl]-1,4-difluorobenzene
CID 79335632

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxybenzene?
The IUPAC name of 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxybenzene (CID 79334601) is 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxybenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxybenzene?
The canonical SMILES for 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxybenzene is COc1ccccc1C=C(CCl)C(C)C.
What is the InChIKey of 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxybenzene?
The InChIKey is GFVCLCSCYCHHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-10(2)12(9-14)8-11-6-4-5-7-13(11)15-3/h4-8,10H,9H2,1-3H3.
What are the key properties of 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxybenzene?
1-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxybenzene has a molecular weight of 224.73 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methoxybenzene is sourced from PubChem (CID 79334601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).