4-[2-(chloromethyl)but-1-enyl]-1-methoxy-2-methylbenzene

C13H17ClO — CID 79335032

IUPAC4-[2-(chloromethyl)but-1-enyl]-1-methoxy-2-methylbenzene
SMILESCCC(=Cc1ccc(OC)c(C)c1)CCl
InChIInChI=1S/C13H17ClO/c1-4-11(9-14)8-12-5-6-13(15-3)10(2)7-12/h5-8H,4,9H2,1-3H3
InChIKeyDQSRAQLPINHNRK-UHFFFAOYSA-N
MW224.73 g/mol
LogP4.04
Rot. Bonds4

About 4-[2-(chloromethyl)but-1-enyl]-1-methoxy-2-methylbenzene

4-[2-(chloromethyl)but-1-enyl]-1-methoxy-2-methylbenzene (PubChem CID 79335032) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 4-[2-(chloromethyl)but-1-enyl]-1-methoxy-2-methylbenzene.

Molecular Properties

Compound Name4-[2-(chloromethyl)but-1-enyl]-1-methoxy-2-methylbenzene
PubChem CID79335032
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name4-[2-(chloromethyl)but-1-enyl]-1-methoxy-2-methylbenzene
SMILESCCC(=Cc1ccc(OC)c(C)c1)CCl
InChIInChI=1S/C13H17ClO/c1-4-11(9-14)8-12-5-6-13(15-3)10(2)7-12/h5-8H,4,9H2,1-3H3
InChIKeyDQSRAQLPINHNRK-UHFFFAOYSA-N
XLogP4.04
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 ≤ 54.04
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-[(4-methoxy-3-methylphenyl)methylidene]-N-methylbutan-1-amine
CID 79330304
2-[(4-methoxy-3-methylphenyl)methylidene]butanal
CID 79334147
(2E,3E)-2,3-bis[(4-methoxy-3-methylphenyl)methylidene]butanedioic acid
CID 10339857
3-(4-methoxy-3-methylphenyl)-2-methylprop-2-enal
CID 79331206
2-[2-(chloromethyl)but-1-enyl]-1,3,5-trimethylbenzene
CID 79335494
(E)-3-(4-methoxy-3-methylphenyl)prop-2-en-1-ol
CID 59912945
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]butan-1-amine
CID 79322998
2-[(3-bromo-4-methoxyphenyl)methylidene]-N-propylbutan-1-amine
CID 79328867
2-[(4-methoxy-3-propoxyphenyl)methylidene]butan-1-ol
CID 79334289
4-(4-methoxy-3-methylphenyl)but-3-ene-1-thiol
CID 170478221
2-[(3,4-dimethoxyphenyl)methylidene]-N-(2-methylpropyl)butan-1-amine
CID 79329371
2-[(4-methoxy-3-methylphenyl)methylidene]-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79339654

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)but-1-enyl]-1-methoxy-2-methylbenzene?
The IUPAC name of 4-[2-(chloromethyl)but-1-enyl]-1-methoxy-2-methylbenzene (CID 79335032) is 4-[2-(chloromethyl)but-1-enyl]-1-methoxy-2-methylbenzene.
What is the SMILES notation for 4-[2-(chloromethyl)but-1-enyl]-1-methoxy-2-methylbenzene?
The canonical SMILES for 4-[2-(chloromethyl)but-1-enyl]-1-methoxy-2-methylbenzene is CCC(=Cc1ccc(OC)c(C)c1)CCl.
What is the InChIKey of 4-[2-(chloromethyl)but-1-enyl]-1-methoxy-2-methylbenzene?
The InChIKey is DQSRAQLPINHNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-4-11(9-14)8-12-5-6-13(15-3)10(2)7-12/h5-8H,4,9H2,1-3H3.
What are the key properties of 4-[2-(chloromethyl)but-1-enyl]-1-methoxy-2-methylbenzene?
4-[2-(chloromethyl)but-1-enyl]-1-methoxy-2-methylbenzene has a molecular weight of 224.73 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)but-1-enyl]-1-methoxy-2-methylbenzene is sourced from PubChem (CID 79335032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).