6-[(benzylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one

C17H18N2O2 — CID 22623185

IUPAC6-[(benzylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CNCc3ccccc3)cc2NC1=O
InChIInChI=1S/C17H18N2O2/c1-12-17(20)19-15-9-14(7-8-16(15)21-12)11-18-10-13-5-3-2-4-6-13/h2-9,12,18H,10-11H2,1H3,(H,19,20)
InChIKeyQYEIRRZFGJNFFY-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.70
Rot. Bonds4

About 6-[(benzylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one

6-[(benzylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 22623185) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 6-[(benzylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(benzylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID22623185
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name6-[(benzylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CNCc3ccccc3)cc2NC1=O
InChIInChI=1S/C17H18N2O2/c1-12-17(20)19-15-9-14(7-8-16(15)21-12)11-18-10-13-5-3-2-4-6-13/h2-9,12,18H,10-11H2,1H3,(H,19,20)
InChIKeyQYEIRRZFGJNFFY-UHFFFAOYSA-N
XLogP2.70
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(benzylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(benzylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 22623185) is 6-[(benzylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(benzylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(benzylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(CNCc3ccccc3)cc2NC1=O.
What is the InChIKey of 6-[(benzylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is QYEIRRZFGJNFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-12-17(20)19-15-9-14(7-8-16(15)21-12)11-18-10-13-5-3-2-4-6-13/h2-9,12,18H,10-11H2,1H3,(H,19,20).
What are the key properties of 6-[(benzylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
6-[(benzylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 282.34 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(benzylamino)methyl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 22623185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).