1-(3-chloropropyl)-2-methoxy-3-methylbenzene

C11H15ClO — CID 135743349

IUPAC1-(3-chloropropyl)-2-methoxy-3-methylbenzene
SMILESCOc1c(C)cccc1CCCCl
InChIInChI=1S/C11H15ClO/c1-9-5-3-6-10(7-4-8-12)11(9)13-2/h3,5-6H,4,7-8H2,1-2H3
InChIKeySSYYNFYCEJGJKS-UHFFFAOYSA-N
MW198.69 g/mol
LogP3.18
Rot. Bonds4

About 1-(3-chloropropyl)-2-methoxy-3-methylbenzene

1-(3-chloropropyl)-2-methoxy-3-methylbenzene (PubChem CID 135743349) has the molecular formula C11H15ClO and a molecular weight of 198.69 g/mol. Its IUPAC name is 1-(3-chloropropyl)-2-methoxy-3-methylbenzene.

Molecular Properties

Compound Name1-(3-chloropropyl)-2-methoxy-3-methylbenzene
PubChem CID135743349
Molecular FormulaC11H15ClO
Molecular Weight198.69 g/mol
Exact Mass198.08
IUPAC Name1-(3-chloropropyl)-2-methoxy-3-methylbenzene
SMILESCOc1c(C)cccc1CCCCl
InChIInChI=1S/C11H15ClO/c1-9-5-3-6-10(7-4-8-12)11(9)13-2/h3,5-6H,4,7-8H2,1-2H3
InChIKeySSYYNFYCEJGJKS-UHFFFAOYSA-N
XLogP3.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.69
LogP ≤ 53.18
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-methoxy-1-methyl-3-(2-methylpropyl)benzene
CID 14665596
1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-methoxyphenoxy]-2-methoxybenzene
CID 70074323
1-amino-4-(2-methoxy-3-methylphenyl)butan-2-ol
CID 82395060
1-(chloromethyl)-2-(4-methoxybutoxy)-3-methylbenzene
CID 104648135
2-(4-chlorobutyl)-1-methoxynaphthalene
CID 15617937
1-(2-methoxy-3-methylphenyl)propan-2-amine
CID 3029797
2-[2-(4-methoxybutoxy)-3-methylphenyl]ethanamine
CID 104648854
[3-(3-chloropropyl)-2-methylphenyl]methanol
CID 134621907
2-methoxy-1-methyl-3-prop-2-enylbenzene;propane
CID 143927425
1-chloro-3-(3-chloropropyl)-2-(difluoromethoxy)benzene
CID 118802304
(2-methoxy-3-methylphenyl)methyl hydrogen carbonate
CID 66777091
1-(3-chloropropyl)-2,5-dimethoxy-4-methylbenzene
CID 116926660

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-2-methoxy-3-methylbenzene?
The IUPAC name of 1-(3-chloropropyl)-2-methoxy-3-methylbenzene (CID 135743349) is 1-(3-chloropropyl)-2-methoxy-3-methylbenzene.
What is the SMILES notation for 1-(3-chloropropyl)-2-methoxy-3-methylbenzene?
The canonical SMILES for 1-(3-chloropropyl)-2-methoxy-3-methylbenzene is COc1c(C)cccc1CCCCl.
What is the InChIKey of 1-(3-chloropropyl)-2-methoxy-3-methylbenzene?
The InChIKey is SSYYNFYCEJGJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO/c1-9-5-3-6-10(7-4-8-12)11(9)13-2/h3,5-6H,4,7-8H2,1-2H3.
What are the key properties of 1-(3-chloropropyl)-2-methoxy-3-methylbenzene?
1-(3-chloropropyl)-2-methoxy-3-methylbenzene has a molecular weight of 198.69 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-2-methoxy-3-methylbenzene is sourced from PubChem (CID 135743349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).