3-(1-chloropropyl)-1,2-dimethoxy-4-methylbenzene

C12H17ClO2 — CID 89002791

IUPAC3-(1-chloropropyl)-1,2-dimethoxy-4-methylbenzene
SMILESCCC(Cl)c1c(C)ccc(OC)c1OC
InChIInChI=1S/C12H17ClO2/c1-5-9(13)11-8(2)6-7-10(14-3)12(11)15-4/h6-7,9H,5H2,1-4H3
InChIKeyPBIBDPMGFDEEIT-UHFFFAOYSA-N
MW228.72 g/mol
LogP3.70
Rot. Bonds4

About 3-(1-chloropropyl)-1,2-dimethoxy-4-methylbenzene

3-(1-chloropropyl)-1,2-dimethoxy-4-methylbenzene (PubChem CID 89002791) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is 3-(1-chloropropyl)-1,2-dimethoxy-4-methylbenzene.

Molecular Properties

Compound Name3-(1-chloropropyl)-1,2-dimethoxy-4-methylbenzene
PubChem CID89002791
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name3-(1-chloropropyl)-1,2-dimethoxy-4-methylbenzene
SMILESCCC(Cl)c1c(C)ccc(OC)c1OC
InChIInChI=1S/C12H17ClO2/c1-5-9(13)11-8(2)6-7-10(14-3)12(11)15-4/h6-7,9H,5H2,1-4H3
InChIKeyPBIBDPMGFDEEIT-UHFFFAOYSA-N
XLogP3.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 53.70
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-(2,3-dimethoxy-6-methylphenyl)ethanol
CID 84666952
ethane;1,2,3-trimethoxy-4-methylbenzene
CID 142152701
1-ethyl-3,4-dimethoxy-2-methylbenzene
CID 54293104
ethyl 2-hydroxy-2-(2,3,6-trimethoxyphenyl)acetate
CID 117428823
3-iodo-1,2-dimethoxy-4-methylbenzene
CID 131118438
1-chloro-7,8-dimethoxy-2-methylphenanthrene
CID 10517362
2-(difluoromethyl)-1-iodo-3,4-dimethoxybenzene
CID 119023099
3-chloro-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene
CID 114876268
N-ethyl-3,4-dimethoxy-2-methylaniline
CID 143026741
1,2,8-trimethoxy-7-methylnaphthalene
CID 53254661
1-ethyl-2,4-dimethoxy-3-methylbenzene
CID 524865
3-bromo-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene
CID 114876269

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloropropyl)-1,2-dimethoxy-4-methylbenzene?
The IUPAC name of 3-(1-chloropropyl)-1,2-dimethoxy-4-methylbenzene (CID 89002791) is 3-(1-chloropropyl)-1,2-dimethoxy-4-methylbenzene.
What is the SMILES notation for 3-(1-chloropropyl)-1,2-dimethoxy-4-methylbenzene?
The canonical SMILES for 3-(1-chloropropyl)-1,2-dimethoxy-4-methylbenzene is CCC(Cl)c1c(C)ccc(OC)c1OC.
What is the InChIKey of 3-(1-chloropropyl)-1,2-dimethoxy-4-methylbenzene?
The InChIKey is PBIBDPMGFDEEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2/c1-5-9(13)11-8(2)6-7-10(14-3)12(11)15-4/h6-7,9H,5H2,1-4H3.
What are the key properties of 3-(1-chloropropyl)-1,2-dimethoxy-4-methylbenzene?
3-(1-chloropropyl)-1,2-dimethoxy-4-methylbenzene has a molecular weight of 228.72 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloropropyl)-1,2-dimethoxy-4-methylbenzene is sourced from PubChem (CID 89002791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).