1-[chloro-(3,4-dimethoxyphenyl)methyl]-2,4-dimethylbenzene

C17H19ClO2 — CID 61081551

IUPAC1-[chloro-(3,4-dimethoxyphenyl)methyl]-2,4-dimethylbenzene
SMILESCOc1ccc(C(Cl)c2ccc(C)cc2C)cc1OC
InChIInChI=1S/C17H19ClO2/c1-11-5-7-14(12(2)9-11)17(18)13-6-8-15(19-3)16(10-13)20-4/h5-10,17H,1-4H3
InChIKeyODBRWKKMHBBPJE-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.65
Rot. Bonds4

About 1-[chloro-(3,4-dimethoxyphenyl)methyl]-2,4-dimethylbenzene

1-[chloro-(3,4-dimethoxyphenyl)methyl]-2,4-dimethylbenzene (PubChem CID 61081551) has the molecular formula C17H19ClO2 and a molecular weight of 290.79 g/mol. Its IUPAC name is 1-[chloro-(3,4-dimethoxyphenyl)methyl]-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-[chloro-(3,4-dimethoxyphenyl)methyl]-2,4-dimethylbenzene
PubChem CID61081551
Molecular FormulaC17H19ClO2
Molecular Weight290.79 g/mol
Exact Mass290.11
IUPAC Name1-[chloro-(3,4-dimethoxyphenyl)methyl]-2,4-dimethylbenzene
SMILESCOc1ccc(C(Cl)c2ccc(C)cc2C)cc1OC
InChIInChI=1S/C17H19ClO2/c1-11-5-7-14(12(2)9-11)17(18)13-6-8-15(19-3)16(10-13)20-4/h5-10,17H,1-4H3
InChIKeyODBRWKKMHBBPJE-UHFFFAOYSA-N
XLogP4.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.65
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-[chloro-(4-methylphenyl)methyl]-2,4-dimethylbenzene
CID 63428656
1-(3,4-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-N-methylmethanamine
CID 43481207
2-[chloro-(4-methoxy-3-methylphenyl)methyl]-1,4-dimethylbenzene
CID 63434490
1-bromo-2-[chloro-(2,4-dimethylphenyl)methyl]-4,5-dimethoxybenzene
CID 63432395
2-chloro-4-[chloro-(4-chloro-2-methylphenyl)methyl]-1-methoxybenzene
CID 114028096
2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1,4-dimethylbenzene
CID 81284211
1-bromo-2-[chloro-(4-methoxy-3-methylphenyl)methyl]-4-methylbenzene
CID 81112019
2-bromo-4-[chloro-(3,4-dimethoxyphenyl)methyl]-1-methylbenzene
CID 81476083
4-[chloro-(2-methylphenyl)methyl]-1-methoxy-2-methylbenzene
CID 63434748
1-bromo-2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-methylbenzene
CID 81111868
4-[chloro-(2-iodophenyl)methyl]-1,2-dimethoxybenzene
CID 61082755
(2,4-dimethylphenyl)-(3-methoxy-4-methylphenyl)methanamine
CID 43198537

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(3,4-dimethoxyphenyl)methyl]-2,4-dimethylbenzene?
The IUPAC name of 1-[chloro-(3,4-dimethoxyphenyl)methyl]-2,4-dimethylbenzene (CID 61081551) is 1-[chloro-(3,4-dimethoxyphenyl)methyl]-2,4-dimethylbenzene.
What is the SMILES notation for 1-[chloro-(3,4-dimethoxyphenyl)methyl]-2,4-dimethylbenzene?
The canonical SMILES for 1-[chloro-(3,4-dimethoxyphenyl)methyl]-2,4-dimethylbenzene is COc1ccc(C(Cl)c2ccc(C)cc2C)cc1OC.
What is the InChIKey of 1-[chloro-(3,4-dimethoxyphenyl)methyl]-2,4-dimethylbenzene?
The InChIKey is ODBRWKKMHBBPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO2/c1-11-5-7-14(12(2)9-11)17(18)13-6-8-15(19-3)16(10-13)20-4/h5-10,17H,1-4H3.
What are the key properties of 1-[chloro-(3,4-dimethoxyphenyl)methyl]-2,4-dimethylbenzene?
1-[chloro-(3,4-dimethoxyphenyl)methyl]-2,4-dimethylbenzene has a molecular weight of 290.79 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(3,4-dimethoxyphenyl)methyl]-2,4-dimethylbenzene is sourced from PubChem (CID 61081551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).