4-(chloromethyl)-2-(3,4-dimethoxyphenyl)-1-methylbenzene

C16H17ClO2 — CID 94285527

IUPAC4-(chloromethyl)-2-(3,4-dimethoxyphenyl)-1-methylbenzene
SMILESCOc1ccc(-c2cc(CCl)ccc2C)cc1OC
InChIInChI=1S/C16H17ClO2/c1-11-4-5-12(10-17)8-14(11)13-6-7-15(18-2)16(9-13)19-3/h4-9H,10H2,1-3H3
InChIKeyBFQXIINNUJYFTG-UHFFFAOYSA-N
MW276.76 g/mol
LogP4.42
Rot. Bonds4

About 4-(chloromethyl)-2-(3,4-dimethoxyphenyl)-1-methylbenzene

4-(chloromethyl)-2-(3,4-dimethoxyphenyl)-1-methylbenzene (PubChem CID 94285527) has the molecular formula C16H17ClO2 and a molecular weight of 276.76 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(3,4-dimethoxyphenyl)-1-methylbenzene.

Molecular Properties

Compound Name4-(chloromethyl)-2-(3,4-dimethoxyphenyl)-1-methylbenzene
PubChem CID94285527
Molecular FormulaC16H17ClO2
Molecular Weight276.76 g/mol
Exact Mass276.09
IUPAC Name4-(chloromethyl)-2-(3,4-dimethoxyphenyl)-1-methylbenzene
SMILESCOc1ccc(-c2cc(CCl)ccc2C)cc1OC
InChIInChI=1S/C16H17ClO2/c1-11-4-5-12(10-17)8-14(11)13-6-7-15(18-2)16(9-13)19-3/h4-9H,10H2,1-3H3
InChIKeyBFQXIINNUJYFTG-UHFFFAOYSA-N
XLogP4.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 54.42
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

3-(3,4-dimethoxyphenyl)-4-methylaniline
CID 39232128
4-(chloromethyl)-2-(3,4-difluorophenyl)-1-methoxybenzene
CID 82123483
1-[3-(4-chloro-3-methoxyphenyl)-4-methylphenyl]-N-methylmethanamine
CID 105409070
N-[[3-(4-methoxy-3-methylphenyl)-4-methylphenyl]methyl]ethanamine
CID 105409944
2-[3-(3,4-dimethylphenyl)-4-methoxyphenyl]ethanamine
CID 82107025
3-(4-methoxy-3-methylphenyl)-4-methylaniline
CID 55202323
4-[2-(chloromethyl)phenyl]-1-methoxy-2-methylbenzene
CID 126696020
[4-(3,4-dimethoxyphenyl)-3-fluorophenyl]methanamine
CID 81446939
1,2-dimethoxy-4-(4-methylphenyl)benzene;ethane
CID 142094347
1-[4-(3-chloro-4-methoxyphenyl)-3-methylphenyl]-N-methylmethanamine
CID 66481251
2-[4-(3,4-dimethoxyphenyl)phenyl]acetyl chloride
CID 126703654
4-(chloromethyl)-2-[3-(chloromethyl)phenoxy]-1-methoxybenzene
CID 139463113

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(3,4-dimethoxyphenyl)-1-methylbenzene?
The IUPAC name of 4-(chloromethyl)-2-(3,4-dimethoxyphenyl)-1-methylbenzene (CID 94285527) is 4-(chloromethyl)-2-(3,4-dimethoxyphenyl)-1-methylbenzene.
What is the SMILES notation for 4-(chloromethyl)-2-(3,4-dimethoxyphenyl)-1-methylbenzene?
The canonical SMILES for 4-(chloromethyl)-2-(3,4-dimethoxyphenyl)-1-methylbenzene is COc1ccc(-c2cc(CCl)ccc2C)cc1OC.
What is the InChIKey of 4-(chloromethyl)-2-(3,4-dimethoxyphenyl)-1-methylbenzene?
The InChIKey is BFQXIINNUJYFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO2/c1-11-4-5-12(10-17)8-14(11)13-6-7-15(18-2)16(9-13)19-3/h4-9H,10H2,1-3H3.
What are the key properties of 4-(chloromethyl)-2-(3,4-dimethoxyphenyl)-1-methylbenzene?
4-(chloromethyl)-2-(3,4-dimethoxyphenyl)-1-methylbenzene has a molecular weight of 276.76 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(3,4-dimethoxyphenyl)-1-methylbenzene is sourced from PubChem (CID 94285527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).