6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one

C15H15N3O2 — CID 115212371

IUPAC6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
SMILESNc1ccc(CN2C(=O)COc3ccc(N)cc32)cc1
InChIInChI=1S/C15H15N3O2/c16-11-3-1-10(2-4-11)8-18-13-7-12(17)5-6-14(13)20-9-15(18)19/h1-7H,8-9,16-17H2
InChIKeyKKZIPHCAADQOPE-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.78
Rot. Bonds2

About 6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one

6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 115212371) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID115212371
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
SMILESNc1ccc(CN2C(=O)COc3ccc(N)cc32)cc1
InChIInChI=1S/C15H15N3O2/c16-11-3-1-10(2-4-11)8-18-13-7-12(17)5-6-14(13)20-9-15(18)19/h1-7H,8-9,16-17H2
InChIKeyKKZIPHCAADQOPE-UHFFFAOYSA-N
XLogP1.78
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-4-[(1-methylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one
CID 61311838
6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one
CID 43479506
6-amino-4-(thiophen-2-ylmethyl)-1,4-benzoxazin-3-one
CID 43479495
6-amino-4-(hydrazinylmethyl)-1,4-benzoxazin-3-one
CID 115260484
6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one
CID 60922931
6-amino-4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one
CID 61482029
6-amino-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 14423588
6-amino-4-[(2,4-difluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 62197648
4-[(4-amino-2-fluorophenyl)methyl]-6-chloro-1,4-benzoxazin-3-one
CID 64768477
4-[(4-chlorophenyl)methyl]-6-hydroxy-1,4-benzoxazin-3-one
CID 82063378
2-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 43479505
4-benzyl-6-bromo-1,4-benzoxazin-3-one
CID 68733662

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one (CID 115212371) is 6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one is Nc1ccc(CN2C(=O)COc3ccc(N)cc32)cc1.
What is the InChIKey of 6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is KKZIPHCAADQOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c16-11-3-1-10(2-4-11)8-18-13-7-12(17)5-6-14(13)20-9-15(18)19/h1-7H,8-9,16-17H2.
What are the key properties of 6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one?
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 269.30 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 115212371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).