1-(chloromethyl)-2-(cyclobutylmethoxy)-3-methoxybenzene

C13H17ClO2 — CID 65458078

IUPAC1-(chloromethyl)-2-(cyclobutylmethoxy)-3-methoxybenzene
SMILESCOc1cccc(CCl)c1OCC1CCC1
InChIInChI=1S/C13H17ClO2/c1-15-12-7-3-6-11(8-14)13(12)16-9-10-4-2-5-10/h3,6-7,10H,2,4-5,8-9H2,1H3
InChIKeyRBXLJGUDFCUIHF-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.61
Rot. Bonds5

About 1-(chloromethyl)-2-(cyclobutylmethoxy)-3-methoxybenzene

1-(chloromethyl)-2-(cyclobutylmethoxy)-3-methoxybenzene (PubChem CID 65458078) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-(chloromethyl)-2-(cyclobutylmethoxy)-3-methoxybenzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-(cyclobutylmethoxy)-3-methoxybenzene
PubChem CID65458078
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name1-(chloromethyl)-2-(cyclobutylmethoxy)-3-methoxybenzene
SMILESCOc1cccc(CCl)c1OCC1CCC1
InChIInChI=1S/C13H17ClO2/c1-15-12-7-3-6-11(8-14)13(12)16-9-10-4-2-5-10/h3,6-7,10H,2,4-5,8-9H2,1H3
InChIKeyRBXLJGUDFCUIHF-UHFFFAOYSA-N
XLogP3.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(chloromethyl)-2-(cyclobutylmethoxy)-3-methoxybenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-(cyclobutylmethoxy)-3-methoxybenzene?
The IUPAC name of 1-(chloromethyl)-2-(cyclobutylmethoxy)-3-methoxybenzene (CID 65458078) is 1-(chloromethyl)-2-(cyclobutylmethoxy)-3-methoxybenzene.
What is the SMILES notation for 1-(chloromethyl)-2-(cyclobutylmethoxy)-3-methoxybenzene?
The canonical SMILES for 1-(chloromethyl)-2-(cyclobutylmethoxy)-3-methoxybenzene is COc1cccc(CCl)c1OCC1CCC1.
What is the InChIKey of 1-(chloromethyl)-2-(cyclobutylmethoxy)-3-methoxybenzene?
The InChIKey is RBXLJGUDFCUIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-15-12-7-3-6-11(8-14)13(12)16-9-10-4-2-5-10/h3,6-7,10H,2,4-5,8-9H2,1H3.
What are the key properties of 1-(chloromethyl)-2-(cyclobutylmethoxy)-3-methoxybenzene?
1-(chloromethyl)-2-(cyclobutylmethoxy)-3-methoxybenzene has a molecular weight of 240.73 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-(cyclobutylmethoxy)-3-methoxybenzene is sourced from PubChem (CID 65458078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).