1-(chloromethyl)-4-methoxy-2-(2-methylpropoxy)benzene

C12H17ClO2 — CID 61268907

IUPAC1-(chloromethyl)-4-methoxy-2-(2-methylpropoxy)benzene
SMILESCOc1ccc(CCl)c(OCC(C)C)c1
InChIInChI=1S/C12H17ClO2/c1-9(2)8-15-12-6-11(14-3)5-4-10(12)7-13/h4-6,9H,7-8H2,1-3H3
InChIKeyMDVSWOICXPNMPH-UHFFFAOYSA-N
MW228.72 g/mol
LogP3.47
Rot. Bonds5

About 1-(chloromethyl)-4-methoxy-2-(2-methylpropoxy)benzene

1-(chloromethyl)-4-methoxy-2-(2-methylpropoxy)benzene (PubChem CID 61268907) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is 1-(chloromethyl)-4-methoxy-2-(2-methylpropoxy)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-methoxy-2-(2-methylpropoxy)benzene
PubChem CID61268907
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name1-(chloromethyl)-4-methoxy-2-(2-methylpropoxy)benzene
SMILESCOc1ccc(CCl)c(OCC(C)C)c1
InChIInChI=1S/C12H17ClO2/c1-9(2)8-15-12-6-11(14-3)5-4-10(12)7-13/h4-6,9H,7-8H2,1-3H3
InChIKeyMDVSWOICXPNMPH-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(chloromethyl)-4-methoxy-2-(2-methylpropoxy)benzene 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

1-(chloromethyl)-4-methoxy-2-(2-propan-2-yloxyethoxy)benzene
CID 54958015
1-(chloromethyl)-4-methoxy-2-[(4-methoxyphenyl)methoxy]benzene
CID 61270022
1-(chloromethyl)-2-decoxy-4-methoxybenzene
CID 63534859
2-[[2-(chloromethyl)-5-methoxyphenoxy]methyl]pyrimidine
CID 62700508
1-(chloromethyl)-2-[2-(2-methylpropoxy)ethoxy]-4-propoxybenzene
CID 106453976
[2-(2,2-difluoroethoxy)-4-methoxyphenyl]methanol
CID 61269046
1-(chloromethyl)-2-[(4-iodophenyl)methoxy]-4-methoxybenzene
CID 65477833
1-(chloromethyl)-4-methoxy-2-(4-methylphenoxy)benzene
CID 22767846
1-(chloromethyl)-4-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490544
1-(bromomethyl)-4-methoxy-2-(3-methylbutoxy)benzene
CID 61269278
N-[[5-methoxy-2-(2-methylpropoxy)phenyl]methyl]cyclopropanamine
CID 43276456
2-[[2-(chloromethyl)-5-methoxyphenoxy]methyl]-4-methoxy-6-methylpyridine
CID 82885946

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-methoxy-2-(2-methylpropoxy)benzene?
The IUPAC name of 1-(chloromethyl)-4-methoxy-2-(2-methylpropoxy)benzene (CID 61268907) is 1-(chloromethyl)-4-methoxy-2-(2-methylpropoxy)benzene.
What is the SMILES notation for 1-(chloromethyl)-4-methoxy-2-(2-methylpropoxy)benzene?
The canonical SMILES for 1-(chloromethyl)-4-methoxy-2-(2-methylpropoxy)benzene is COc1ccc(CCl)c(OCC(C)C)c1.
What is the InChIKey of 1-(chloromethyl)-4-methoxy-2-(2-methylpropoxy)benzene?
The InChIKey is MDVSWOICXPNMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2/c1-9(2)8-15-12-6-11(14-3)5-4-10(12)7-13/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 1-(chloromethyl)-4-methoxy-2-(2-methylpropoxy)benzene?
1-(chloromethyl)-4-methoxy-2-(2-methylpropoxy)benzene has a molecular weight of 228.72 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-methoxy-2-(2-methylpropoxy)benzene is sourced from PubChem (CID 61268907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).