7-amino-2-[(2,3-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one

C17H18N2O2 — CID 82228625

IUPAC7-amino-2-[(2,3-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(CC2Oc3cc(N)ccc3NC2=O)c1C
InChIInChI=1S/C17H18N2O2/c1-10-4-3-5-12(11(10)2)8-16-17(20)19-14-7-6-13(18)9-15(14)21-16/h3-7,9,16H,8,18H2,1-2H3,(H,19,20)
InChIKeyWEHVNCRSPNHWLL-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.83
Rot. Bonds2

About 7-amino-2-[(2,3-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one

7-amino-2-[(2,3-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 82228625) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 7-amino-2-[(2,3-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-2-[(2,3-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID82228625
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name7-amino-2-[(2,3-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(CC2Oc3cc(N)ccc3NC2=O)c1C
InChIInChI=1S/C17H18N2O2/c1-10-4-3-5-12(11(10)2)8-16-17(20)19-14-7-6-13(18)9-15(14)21-16/h3-7,9,16H,8,18H2,1-2H3,(H,19,20)
InChIKeyWEHVNCRSPNHWLL-UHFFFAOYSA-N
XLogP2.83
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,3-dimethylphenyl)methyl]-7-hydroxy-4H-1,4-benzoxazin-3-one
CID 82228664
7-amino-2-[(3-chlorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228656
7-amino-2-[(3-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228638
6-amino-2-[(2,3-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228611
6-amino-2-[(4-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228613
6-amino-2-[(4-ethylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228605
6-amino-2-[[4-(diethylamino)phenyl]methyl]-4H-1,4-benzoxazin-3-one
CID 82228585
2-[(2,3-dimethylphenyl)methyl]-6-hydroxy-4-methyl-1,4-benzoxazin-3-one
CID 82229239
N-(2,3-dimethylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881627
6-amino-2-[(4-pyrrolidin-1-ylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228614
6-hydroxy-2-[(2-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228731
2-(2,6-dimethylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
CID 42918596

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-[(2,3-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-2-[(2,3-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one (CID 82228625) is 7-amino-2-[(2,3-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-2-[(2,3-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-2-[(2,3-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one is Cc1cccc(CC2Oc3cc(N)ccc3NC2=O)c1C.
What is the InChIKey of 7-amino-2-[(2,3-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is WEHVNCRSPNHWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-10-4-3-5-12(11(10)2)8-16-17(20)19-14-7-6-13(18)9-15(14)21-16/h3-7,9,16H,8,18H2,1-2H3,(H,19,20).
What are the key properties of 7-amino-2-[(2,3-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
7-amino-2-[(2,3-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 282.34 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-[(2,3-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82228625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).