1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2,3-dimethylbenzene

C17H19ClO — CID 63520582

IUPAC1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2,3-dimethylbenzene
SMILESCOc1ccc(CC(Cl)c2cccc(C)c2C)cc1
InChIInChI=1S/C17H19ClO/c1-12-5-4-6-16(13(12)2)17(18)11-14-7-9-15(19-3)10-8-14/h4-10,17H,11H2,1-3H3
InChIKeyCNWSBPWFZARZKF-UHFFFAOYSA-N
MW274.79 g/mol
LogP4.83
Rot. Bonds4

About 1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2,3-dimethylbenzene

1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2,3-dimethylbenzene (PubChem CID 63520582) has the molecular formula C17H19ClO and a molecular weight of 274.79 g/mol. Its IUPAC name is 1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2,3-dimethylbenzene.

Molecular Properties

Compound Name1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2,3-dimethylbenzene
PubChem CID63520582
Molecular FormulaC17H19ClO
Molecular Weight274.79 g/mol
Exact Mass274.11
IUPAC Name1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2,3-dimethylbenzene
SMILESCOc1ccc(CC(Cl)c2cccc(C)c2C)cc1
InChIInChI=1S/C17H19ClO/c1-12-5-4-6-16(13(12)2)17(18)11-14-7-9-15(19-3)10-8-14/h4-10,17H,11H2,1-3H3
InChIKeyCNWSBPWFZARZKF-UHFFFAOYSA-N
XLogP4.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.79
LogP ≤ 54.83
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-[1-chloro-2-(4-methoxyphenyl)ethyl]-2-methoxybenzene
CID 55149546
1-[1-chloro-2-(2-methoxyphenyl)ethyl]-2,3-dimethylbenzene
CID 63542139
4-bromo-1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2-methylbenzene
CID 63519198
2-[1-chloro-2-(4-methoxyphenyl)ethyl]-1,3-difluorobenzene
CID 55149547
4-[1-chloro-2-(4-methoxyphenyl)ethyl]-1,2-dimethylbenzene
CID 63427622
1-[bromo-(4-methoxyphenyl)methyl]-2,3-dimethylbenzene
CID 55198176
1-(2-fluoro-3-methylphenyl)-2-(4-methoxyphenyl)-N-methylethanamine
CID 81477959
2-chloro-4-[1-chloro-2-(4-methoxyphenyl)ethyl]-1-methylbenzene
CID 63520416
1-[2-(4-bromophenyl)-1-chloroethyl]-2-fluoro-3-methylbenzene
CID 81477923
1-(4-methoxyphenyl)-N-[(1R)-1-(2-methylphenyl)ethyl]propan-2-amine
CID 81354714
N-[(2,3-dimethylphenyl)-(4-methoxyphenyl)methyl]ethanamine
CID 43489235
1-chloro-2-[1-chloro-2-(4-methoxyphenyl)ethyl]-3-fluorobenzene
CID 63520420

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2,3-dimethylbenzene?
The IUPAC name of 1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2,3-dimethylbenzene (CID 63520582) is 1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2,3-dimethylbenzene.
What is the SMILES notation for 1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2,3-dimethylbenzene?
The canonical SMILES for 1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2,3-dimethylbenzene is COc1ccc(CC(Cl)c2cccc(C)c2C)cc1.
What is the InChIKey of 1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2,3-dimethylbenzene?
The InChIKey is CNWSBPWFZARZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO/c1-12-5-4-6-16(13(12)2)17(18)11-14-7-9-15(19-3)10-8-14/h4-10,17H,11H2,1-3H3.
What are the key properties of 1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2,3-dimethylbenzene?
1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2,3-dimethylbenzene has a molecular weight of 274.79 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-2-(4-methoxyphenyl)ethyl]-2,3-dimethylbenzene is sourced from PubChem (CID 63520582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).