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

C17H18N2O2 — CID 61482029

IUPAC6-amino-4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc(C)c(CN2C(=O)COc3ccc(N)cc32)c1
InChIInChI=1S/C17H18N2O2/c1-11-3-4-12(2)13(7-11)9-19-15-8-14(18)5-6-16(15)21-10-17(19)20/h3-8H,9-10,18H2,1-2H3
InChIKeyOPHFCEGVWVQJQA-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.81
Rot. Bonds2

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

6-amino-4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 61482029) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 6-amino-4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID61482029
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name6-amino-4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one
SMILESCc1ccc(C)c(CN2C(=O)COc3ccc(N)cc32)c1
InChIInChI=1S/C17H18N2O2/c1-11-3-4-12(2)13(7-11)9-19-15-8-14(18)5-6-16(15)21-10-17(19)20/h3-8H,9-10,18H2,1-2H3
InChIKeyOPHFCEGVWVQJQA-UHFFFAOYSA-N
XLogP2.81
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-amino-4-[(2,5-dimethylphenyl)methyl]-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-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one
CID 43479506
6-amino-4-[(2,4-difluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 62197648
4-[(2,5-dimethylphenyl)methyl]-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 76552640
2-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 43479505
6-amino-4-(thiophen-2-ylmethyl)-1,4-benzoxazin-3-one
CID 43479495
6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one
CID 115135141
6-amino-4-(hydrazinylmethyl)-1,4-benzoxazin-3-one
CID 115260484
4-(2-aminoethyl)-6-methyl-1,4-benzoxazin-3-one
CID 82142296
4-[(4-amino-2-fluorophenyl)methyl]-6-chloro-1,4-benzoxazin-3-one
CID 64768477
6-amino-4-[(1-methylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one
CID 61311838
6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 79784983

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one (CID 61482029) is 6-amino-4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one is Cc1ccc(C)c(CN2C(=O)COc3ccc(N)cc32)c1.
What is the InChIKey of 6-amino-4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is OPHFCEGVWVQJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-11-3-4-12(2)13(7-11)9-19-15-8-14(18)5-6-16(15)21-10-17(19)20/h3-8H,9-10,18H2,1-2H3.
What are the key properties of 6-amino-4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one?
6-amino-4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 282.34 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 61482029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).