6-(chloromethyl)-3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine

C13H16ClNO — CID 25197530

IUPAC6-(chloromethyl)-3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine
SMILESCc1ccc(C2=NOC(CCl)CC2)cc1C
InChIInChI=1S/C13H16ClNO/c1-9-3-4-11(7-10(9)2)13-6-5-12(8-14)16-15-13/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyICTMLFADINYLFU-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.43
Rot. Bonds2

About 6-(chloromethyl)-3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine

6-(chloromethyl)-3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine (PubChem CID 25197530) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 6-(chloromethyl)-3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine.

Molecular Properties

Compound Name6-(chloromethyl)-3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine
PubChem CID25197530
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name6-(chloromethyl)-3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine
SMILESCc1ccc(C2=NOC(CCl)CC2)cc1C
InChIInChI=1S/C13H16ClNO/c1-9-3-4-11(7-10(9)2)13-6-5-12(8-14)16-15-13/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyICTMLFADINYLFU-UHFFFAOYSA-N
XLogP3.43
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(chloromethyl)-3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine 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 6-(chloromethyl)-3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine?
The IUPAC name of 6-(chloromethyl)-3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine (CID 25197530) is 6-(chloromethyl)-3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine.
What is the SMILES notation for 6-(chloromethyl)-3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine?
The canonical SMILES for 6-(chloromethyl)-3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine is Cc1ccc(C2=NOC(CCl)CC2)cc1C.
What is the InChIKey of 6-(chloromethyl)-3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine?
The InChIKey is ICTMLFADINYLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-9-3-4-11(7-10(9)2)13-6-5-12(8-14)16-15-13/h3-4,7,12H,5-6,8H2,1-2H3.
What are the key properties of 6-(chloromethyl)-3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine?
6-(chloromethyl)-3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine has a molecular weight of 237.73 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine is sourced from PubChem (CID 25197530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).