6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one

C15H15N3O2 — CID 115212493

IUPAC6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one
SMILESNc1ccc(CNCc2ccc3[nH]c(=O)oc3c2)cc1
InChIInChI=1S/C15H15N3O2/c16-12-4-1-10(2-5-12)8-17-9-11-3-6-13-14(7-11)20-15(19)18-13/h1-7,17H,8-9,16H2,(H,18,19)
InChIKeyUUEZECYCQYMALN-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.99
Rot. Bonds4

About 6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one

6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 115212493) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one
PubChem CID115212493
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one
SMILESNc1ccc(CNCc2ccc3[nH]c(=O)oc3c2)cc1
InChIInChI=1S/C15H15N3O2/c16-12-4-1-10(2-5-12)8-17-9-11-3-6-13-14(7-11)20-15(19)18-13/h1-7,17H,8-9,16H2,(H,18,19)
InChIKeyUUEZECYCQYMALN-UHFFFAOYSA-N
XLogP1.99
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.99
H-Bond Donors ≤ 53
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-(aminomethyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 122164517
6-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115135340
6-[(cyclopropylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 82491853
6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115195471
2,2-dimethyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid
CID 115136583
6-[2-(hydrazinylmethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115261171
1-methyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea
CID 115169173
6-amino-3H-1,3-benzoxazol-2-one;chloroform
CID 161389670
5-[(2-aminoethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 115195344
N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786460
2-(ethylamino)-N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]acetamide
CID 115157922
6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one
CID 96672161

Frequently Asked Questions

What is the IUPAC name of 6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one (CID 115212493) is 6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one is Nc1ccc(CNCc2ccc3[nH]c(=O)oc3c2)cc1.
What is the InChIKey of 6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is UUEZECYCQYMALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c16-12-4-1-10(2-5-12)8-17-9-11-3-6-13-14(7-11)20-15(19)18-13/h1-7,17H,8-9,16H2,(H,18,19).
What are the key properties of 6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one?
6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 269.30 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115212493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).