4-(1-chloroethyl)-1-methoxy-2-methylbenzene

C10H13ClO — CID 61084240

IUPAC4-(1-chloroethyl)-1-methoxy-2-methylbenzene
SMILESCOc1ccc(C(C)Cl)cc1C
InChIInChI=1S/C10H13ClO/c1-7-6-9(8(2)11)4-5-10(7)12-3/h4-6,8H,1-3H3
InChIKeyOZZVCHHLCYYXEQ-UHFFFAOYSA-N
MW184.67 g/mol
LogP3.30
Rot. Bonds2

About 4-(1-chloroethyl)-1-methoxy-2-methylbenzene

4-(1-chloroethyl)-1-methoxy-2-methylbenzene (PubChem CID 61084240) has the molecular formula C10H13ClO and a molecular weight of 184.67 g/mol. Its IUPAC name is 4-(1-chloroethyl)-1-methoxy-2-methylbenzene.

Molecular Properties

Compound Name4-(1-chloroethyl)-1-methoxy-2-methylbenzene
PubChem CID61084240
Molecular FormulaC10H13ClO
Molecular Weight184.67 g/mol
Exact Mass184.07
IUPAC Name4-(1-chloroethyl)-1-methoxy-2-methylbenzene
SMILESCOc1ccc(C(C)Cl)cc1C
InChIInChI=1S/C10H13ClO/c1-7-6-9(8(2)11)4-5-10(7)12-3/h4-6,8H,1-3H3
InChIKeyOZZVCHHLCYYXEQ-UHFFFAOYSA-N
XLogP3.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-(1-chloroethyl)-1-methoxy-2-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-(4-methoxy-3-methylphenyl)ethanol
CID 39236071
4-(1-bromo-2-methylpropyl)-1-methoxy-2-methylbenzene
CID 61097588
2-bromo-4-[chloro-(4-methoxy-3-methylphenyl)methyl]-1-methoxybenzene
CID 63434744
[chloro-(4-methoxy-3-methylphenyl)methyl]cyclooctane
CID 65020691
4-(1-chloro-2-methylpentyl)-1-methoxy-2-methylbenzene
CID 63434238
4-[chloro-(2-methylphenyl)methyl]-1-methoxy-2-methylbenzene
CID 63434748
4-[chloro-(3-methylphenyl)methyl]-1-methoxy-2-methylbenzene
CID 63434579
(1R,2S)-1-amino-1-(4-methoxy-3-methylphenyl)propan-2-ol
CID 96622534
5-(1-chloroethyl)-2-methoxybenzonitrile
CID 86111325
2-[chloro-(4-methoxy-3-methylphenyl)methyl]-1,4-dimethylbenzene
CID 63434490
1-(4-methoxy-3-methylphenyl)-2,2-dimethylpropan-1-amine
CID 43379636
3-chloro-3-(4-methoxy-3-methylphenyl)propanoic acid
CID 82366779

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-1-methoxy-2-methylbenzene?
The IUPAC name of 4-(1-chloroethyl)-1-methoxy-2-methylbenzene (CID 61084240) is 4-(1-chloroethyl)-1-methoxy-2-methylbenzene.
What is the SMILES notation for 4-(1-chloroethyl)-1-methoxy-2-methylbenzene?
The canonical SMILES for 4-(1-chloroethyl)-1-methoxy-2-methylbenzene is COc1ccc(C(C)Cl)cc1C.
What is the InChIKey of 4-(1-chloroethyl)-1-methoxy-2-methylbenzene?
The InChIKey is OZZVCHHLCYYXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO/c1-7-6-9(8(2)11)4-5-10(7)12-3/h4-6,8H,1-3H3.
What are the key properties of 4-(1-chloroethyl)-1-methoxy-2-methylbenzene?
4-(1-chloroethyl)-1-methoxy-2-methylbenzene has a molecular weight of 184.67 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-1-methoxy-2-methylbenzene is sourced from PubChem (CID 61084240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).