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

C15H15N3O2 — CID 115124473

IUPAC6-[(2-aminoanilino)methyl]-4H-1,4-benzoxazin-3-one
SMILESNc1ccccc1NCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H15N3O2/c16-11-3-1-2-4-12(11)17-8-10-5-6-14-13(7-10)18-15(19)9-20-14/h1-7,17H,8-9,16H2,(H,18,19)
InChIKeyYRRXHDLOAMRZMJ-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.21
Rot. Bonds3

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

6-[(2-aminoanilino)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 115124473) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 6-[(2-aminoanilino)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(2-aminoanilino)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID115124473
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name6-[(2-aminoanilino)methyl]-4H-1,4-benzoxazin-3-one
SMILESNc1ccccc1NCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H15N3O2/c16-11-3-1-2-4-12(11)17-8-10-5-6-14-13(7-10)18-15(19)9-20-14/h1-7,17H,8-9,16H2,(H,18,19)
InChIKeyYRRXHDLOAMRZMJ-UHFFFAOYSA-N
XLogP2.21
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-fluoroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075300
6-[(2,4-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075268
6-[(2,6-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075638
6-[(4-chloro-2-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075331
6-[(4-iodoanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075376
6-[(3,5-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075278
6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075325
7-amino-6-[(3-bromophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 61400882
6-[[(4-chloro-3-pyridinyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075745
6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075286
2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)benzene-1,2-diamine
CID 115124436
6-[(2-chloro-6-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075654

Frequently Asked Questions

What is the IUPAC name of 6-[(2-aminoanilino)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(2-aminoanilino)methyl]-4H-1,4-benzoxazin-3-one (CID 115124473) is 6-[(2-aminoanilino)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(2-aminoanilino)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(2-aminoanilino)methyl]-4H-1,4-benzoxazin-3-one is Nc1ccccc1NCc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[(2-aminoanilino)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is YRRXHDLOAMRZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c16-11-3-1-2-4-12(11)17-8-10-5-6-14-13(7-10)18-15(19)9-20-14/h1-7,17H,8-9,16H2,(H,18,19).
What are the key properties of 6-[(2-aminoanilino)methyl]-4H-1,4-benzoxazin-3-one?
6-[(2-aminoanilino)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 269.30 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-aminoanilino)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 115124473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).