1-(3-chloropropyl)-2,5-dimethoxy-4-methylbenzene

C12H17ClO2 — CID 116926660

IUPAC1-(3-chloropropyl)-2,5-dimethoxy-4-methylbenzene
SMILESCOc1cc(CCCCl)c(OC)cc1C
InChIInChI=1S/C12H17ClO2/c1-9-7-12(15-3)10(5-4-6-13)8-11(9)14-2/h7-8H,4-6H2,1-3H3
InChIKeySZAICFUKKQZEBW-UHFFFAOYSA-N
MW228.72 g/mol
LogP3.18
Rot. Bonds5

About 1-(3-chloropropyl)-2,5-dimethoxy-4-methylbenzene

1-(3-chloropropyl)-2,5-dimethoxy-4-methylbenzene (PubChem CID 116926660) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is 1-(3-chloropropyl)-2,5-dimethoxy-4-methylbenzene.

Molecular Properties

Compound Name1-(3-chloropropyl)-2,5-dimethoxy-4-methylbenzene
PubChem CID116926660
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name1-(3-chloropropyl)-2,5-dimethoxy-4-methylbenzene
SMILESCOc1cc(CCCCl)c(OC)cc1C
InChIInChI=1S/C12H17ClO2/c1-9-7-12(15-3)10(5-4-6-13)8-11(9)14-2/h7-8H,4-6H2,1-3H3
InChIKeySZAICFUKKQZEBW-UHFFFAOYSA-N
XLogP3.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(3-chloropropyl)-2,5-dimethoxy-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(2,5-dimethoxy-4-methylphenyl)propyl]-2,5-dimethoxy-4-methylbenzene
CID 4096780
1-(2-chloroethyl)-2-methoxy-4,5-dimethylbenzene
CID 82469330
1-(2-chloroethyl)-2,4,5-trimethoxybenzene
CID 64867522
4-(3-chloropropyl)-1-methoxy-2-methylbenzene
CID 116926643
1-butyl-4-methoxy-2,5-dimethylbenzene
CID 142173395
2-(2,5-dimethoxy-4-methylphenyl)-N-ethylethanamine
CID 98783839
[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]methanol
CID 115229328
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
N'-[2-(2,5-dimethoxy-4-methylphenyl)ethyl]-N-ethylethane-1,2-diamine
CID 115206014
2-[2-(2,5-dimethoxy-4-methylphenyl)ethylamino]ethanethiol
CID 115224241
1-(6-bromohexyl)-5-chloro-2-methoxy-4-methylbenzene
CID 18921839
5-(5-chloro-2-methoxy-4-methylphenyl)pentan-1-ol
CID 98015509

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-2,5-dimethoxy-4-methylbenzene?
The IUPAC name of 1-(3-chloropropyl)-2,5-dimethoxy-4-methylbenzene (CID 116926660) is 1-(3-chloropropyl)-2,5-dimethoxy-4-methylbenzene.
What is the SMILES notation for 1-(3-chloropropyl)-2,5-dimethoxy-4-methylbenzene?
The canonical SMILES for 1-(3-chloropropyl)-2,5-dimethoxy-4-methylbenzene is COc1cc(CCCCl)c(OC)cc1C.
What is the InChIKey of 1-(3-chloropropyl)-2,5-dimethoxy-4-methylbenzene?
The InChIKey is SZAICFUKKQZEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2/c1-9-7-12(15-3)10(5-4-6-13)8-11(9)14-2/h7-8H,4-6H2,1-3H3.
What are the key properties of 1-(3-chloropropyl)-2,5-dimethoxy-4-methylbenzene?
1-(3-chloropropyl)-2,5-dimethoxy-4-methylbenzene has a molecular weight of 228.72 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-2,5-dimethoxy-4-methylbenzene is sourced from PubChem (CID 116926660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).