6-[amino-(2,5-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one

C17H18N2O2 — CID 43342929

IUPAC6-[amino-(2,5-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(C)c(C(N)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C17H18N2O2/c1-10-3-4-11(2)13(7-10)17(18)12-5-6-15-14(8-12)19-16(20)9-21-15/h3-8,17H,9,18H2,1-2H3,(H,19,20)
InChIKeyJWGWRSCNUCEFCH-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.68
Rot. Bonds2

About 6-[amino-(2,5-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one

6-[amino-(2,5-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 43342929) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 6-[amino-(2,5-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[amino-(2,5-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID43342929
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name6-[amino-(2,5-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(C)c(C(N)c2ccc3c(c2)NC(=O)CO3)c1
InChIInChI=1S/C17H18N2O2/c1-10-3-4-11(2)13(7-10)17(18)12-5-6-15-14(8-12)19-16(20)9-21-15/h3-8,17H,9,18H2,1-2H3,(H,19,20)
InChIKeyJWGWRSCNUCEFCH-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[amino-(2,5-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one with MolForge

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

Launch Full Analysis

Related Compounds

6-[amino-(4-methylthiophen-3-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 79802167
6-[amino-(3-methylthiophen-2-yl)methyl]-4H-1,4-benzoxazin-3-one
CID 43464762
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014
6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
CID 116947633
6-[chloro-(2-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084623
6-[amino-(2-chloro-4-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 43342936
6-[bromo-(3-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61098369
6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 61097770
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
2-(4-methylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 43071969
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine
CID 43197415
6-[(1S)-1-amino-2-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 66514510

Frequently Asked Questions

What is the IUPAC name of 6-[amino-(2,5-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[amino-(2,5-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one (CID 43342929) is 6-[amino-(2,5-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[amino-(2,5-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[amino-(2,5-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one is Cc1ccc(C)c(C(N)c2ccc3c(c2)NC(=O)CO3)c1.
What is the InChIKey of 6-[amino-(2,5-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is JWGWRSCNUCEFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-10-3-4-11(2)13(7-10)17(18)12-5-6-15-14(8-12)19-16(20)9-21-15/h3-8,17H,9,18H2,1-2H3,(H,19,20).
What are the key properties of 6-[amino-(2,5-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one?
6-[amino-(2,5-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 282.34 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-(2,5-dimethylphenyl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43342929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).