5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-one

C14H13N3O2 — CID 116936812

IUPAC5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-one
SMILESNc1ccc(C(N)c2ccc3oc(=O)[nH]c3c2)cc1
InChIInChI=1S/C14H13N3O2/c15-10-4-1-8(2-5-10)13(16)9-3-6-12-11(7-9)17-14(18)19-12/h1-7,13H,15-16H2,(H,17,18)
InChIKeyWTNRADDYSORHHE-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.75
Rot. Bonds2

About 5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-one

5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 116936812) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID116936812
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-one
SMILESNc1ccc(C(N)c2ccc3oc(=O)[nH]c3c2)cc1
InChIInChI=1S/C14H13N3O2/c15-10-4-1-8(2-5-10)13(16)9-3-6-12-11(7-9)17-14(18)19-12/h1-7,13H,15-16H2,(H,17,18)
InChIKeyWTNRADDYSORHHE-UHFFFAOYSA-N
XLogP1.75
TPSA98.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-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

5-amino-3H-1,3-benzoxazol-2-one
CID 26856
6-[amino-(4-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43140010
5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116909138
5-[amino-(5-bromo-1H-imidazol-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 116835342
5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 116933145
5-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116961970
5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 116933612
6-[amino-(5-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 114819848
6-[amino-(3-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43140007
6-amino-3H-1,3-benzoxazol-2-one;chloroform
CID 161389670
5-(1-hydroxy-3-sulfanylpropyl)-3H-1,3-benzoxazol-2-one
CID 116831038
5-[1-(dimethylamino)-2-hydroxyethyl]-3H-1,3-benzoxazol-2-one
CID 116857298

Frequently Asked Questions

What is the IUPAC name of 5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-one (CID 116936812) is 5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-one is Nc1ccc(C(N)c2ccc3oc(=O)[nH]c3c2)cc1.
What is the InChIKey of 5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is WTNRADDYSORHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c15-10-4-1-8(2-5-10)13(16)9-3-6-12-11(7-9)17-14(18)19-12/h1-7,13H,15-16H2,(H,17,18).
What are the key properties of 5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-one?
5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 255.28 g/mol, XLogP of 1.75, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino-(4-aminophenyl)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116936812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).