4-(3-chloro-2-methylpropyl)-1,2-dimethoxybenzene

C12H17ClO2 — CID 64666940

IUPAC4-(3-chloro-2-methylpropyl)-1,2-dimethoxybenzene
SMILESCOc1ccc(CC(C)CCl)cc1OC
InChIInChI=1S/C12H17ClO2/c1-9(8-13)6-10-4-5-11(14-2)12(7-10)15-3/h4-5,7,9H,6,8H2,1-3H3
InChIKeyNUTVINGBRFZGQF-UHFFFAOYSA-N
MW228.72 g/mol
LogP3.12
Rot. Bonds5

About 4-(3-chloro-2-methylpropyl)-1,2-dimethoxybenzene

4-(3-chloro-2-methylpropyl)-1,2-dimethoxybenzene (PubChem CID 64666940) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is 4-(3-chloro-2-methylpropyl)-1,2-dimethoxybenzene.

Molecular Properties

Compound Name4-(3-chloro-2-methylpropyl)-1,2-dimethoxybenzene
PubChem CID64666940
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name4-(3-chloro-2-methylpropyl)-1,2-dimethoxybenzene
SMILESCOc1ccc(CC(C)CCl)cc1OC
InChIInChI=1S/C12H17ClO2/c1-9(8-13)6-10-4-5-11(14-2)12(7-10)15-3/h4-5,7,9H,6,8H2,1-3H3
InChIKeyNUTVINGBRFZGQF-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
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

2-bromo-4-(3-chloro-2-methylpropyl)-1-methoxybenzene
CID 66035628
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
3-(3,4-dimethoxyphenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 64665230
1-(3-chloro-2-methylpropoxy)-4-ethyl-2-methoxybenzene
CID 107664506
3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine
CID 19926629
4-(3-chloro-2-methylpentyl)-1,2-dimethoxybenzene
CID 79307803
3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905
N-[(2R)-3-(3,4-dimethoxyphenyl)-2-methylpropyl]acetamide
CID 97249003
4-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
CID 11725068
1,2-dimethoxy-4-[2-(2-methoxyphenoxy)propyl]benzene
CID 57481807
1-(3,4-dimethoxyphenyl)-3-methylpentan-2-ol
CID 63018781
4-(2-bromo-4-methylpentyl)-1,2-dimethoxybenzene
CID 55148976

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylpropyl)-1,2-dimethoxybenzene?
The IUPAC name of 4-(3-chloro-2-methylpropyl)-1,2-dimethoxybenzene (CID 64666940) is 4-(3-chloro-2-methylpropyl)-1,2-dimethoxybenzene.
What is the SMILES notation for 4-(3-chloro-2-methylpropyl)-1,2-dimethoxybenzene?
The canonical SMILES for 4-(3-chloro-2-methylpropyl)-1,2-dimethoxybenzene is COc1ccc(CC(C)CCl)cc1OC.
What is the InChIKey of 4-(3-chloro-2-methylpropyl)-1,2-dimethoxybenzene?
The InChIKey is NUTVINGBRFZGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2/c1-9(8-13)6-10-4-5-11(14-2)12(7-10)15-3/h4-5,7,9H,6,8H2,1-3H3.
What are the key properties of 4-(3-chloro-2-methylpropyl)-1,2-dimethoxybenzene?
4-(3-chloro-2-methylpropyl)-1,2-dimethoxybenzene has a molecular weight of 228.72 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylpropyl)-1,2-dimethoxybenzene is sourced from PubChem (CID 64666940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).