7-butan-2-yl-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine

C13H19NO2 — CID 177025565

IUPAC7-butan-2-yl-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine
SMILESCCC(C)c1cc2c(cc1OC)NCCO2
InChIInChI=1S/C13H19NO2/c1-4-9(2)10-7-13-11(8-12(10)15-3)14-5-6-16-13/h7-9,14H,4-6H2,1-3H3
InChIKeyDNNDDSKNPVYGJN-UHFFFAOYSA-N
MW221.30 g/mol
LogP3.01
Rot. Bonds3

About 7-butan-2-yl-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine

7-butan-2-yl-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 177025565) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 7-butan-2-yl-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name7-butan-2-yl-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID177025565
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name7-butan-2-yl-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine
SMILESCCC(C)c1cc2c(cc1OC)NCCO2
InChIInChI=1S/C13H19NO2/c1-4-9(2)10-7-13-11(8-12(10)15-3)14-5-6-16-13/h7-9,14H,4-6H2,1-3H3
InChIKeyDNNDDSKNPVYGJN-UHFFFAOYSA-N
XLogP3.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-butan-2-yl-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine 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 7-butan-2-yl-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 7-butan-2-yl-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine (CID 177025565) is 7-butan-2-yl-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 7-butan-2-yl-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 7-butan-2-yl-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine is CCC(C)c1cc2c(cc1OC)NCCO2.
What is the InChIKey of 7-butan-2-yl-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is DNNDDSKNPVYGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-9(2)10-7-13-11(8-12(10)15-3)14-5-6-16-13/h7-9,14H,4-6H2,1-3H3.
What are the key properties of 7-butan-2-yl-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine?
7-butan-2-yl-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 221.30 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yl-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 177025565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).