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

C15H14N2O2 — CID 52941448

IUPAC3-[(3-aminophenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCc1ccc2oc(=O)n(Cc3cccc(N)c3)c2c1
InChIInChI=1S/C15H14N2O2/c1-10-5-6-14-13(7-10)17(15(18)19-14)9-11-3-2-4-12(16)8-11/h2-8H,9,16H2,1H3
InChIKeyPENWPPOWDMCCPJ-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.53
Rot. Bonds2

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

3-[(3-aminophenyl)methyl]-5-methyl-1,3-benzoxazol-2-one (PubChem CID 52941448) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[(3-aminophenyl)methyl]-5-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(3-aminophenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
PubChem CID52941448
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name3-[(3-aminophenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCc1ccc2oc(=O)n(Cc3cccc(N)c3)c2c1
InChIInChI=1S/C15H14N2O2/c1-10-5-6-14-13(7-10)17(15(18)19-14)9-11-3-2-4-12(16)8-11/h2-8H,9,16H2,1H3
InChIKeyPENWPPOWDMCCPJ-UHFFFAOYSA-N
XLogP2.53
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-methylphenol;3-[(3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one;5-methyl-3H-1,3-benzoxazol-2-one
CID 161026618
5-amino-3-(1,2-oxazol-4-ylmethyl)-1,3-benzoxazol-2-one
CID 60871491
6-amino-3-[(2,4-dimethylphenyl)methyl]-1,3-benzoxazol-2-one
CID 82092548
3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
CID 54588508
4-[(5-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 43447883
3-[(3-hydroxyphenyl)methyl]-5-methoxy-1,3-benzoxazol-2-one
CID 46946073
2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 2145483
5-methyl-3-[2-(3-methylanilino)ethyl]-1,3-benzoxazol-2-one
CID 176909803
3-benzyl-N-(3,5-dimethylphenyl)-2-oxo-1,3-benzoxazole-5-carboxamide
CID 53067050
3-[2-(3-aminophenoxy)ethyl]-6-methyl-1,3-benzoxazol-2-one
CID 82344656
5-acetyl-3-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 123238887
3,5-dimethyl-1,3-benzoxazol-2-one
CID 13117589

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminophenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(3-aminophenyl)methyl]-5-methyl-1,3-benzoxazol-2-one (CID 52941448) is 3-[(3-aminophenyl)methyl]-5-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(3-aminophenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(3-aminophenyl)methyl]-5-methyl-1,3-benzoxazol-2-one is Cc1ccc2oc(=O)n(Cc3cccc(N)c3)c2c1.
What is the InChIKey of 3-[(3-aminophenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
The InChIKey is PENWPPOWDMCCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-10-5-6-14-13(7-10)17(15(18)19-14)9-11-3-2-4-12(16)8-11/h2-8H,9,16H2,1H3.
What are the key properties of 3-[(3-aminophenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
3-[(3-aminophenyl)methyl]-5-methyl-1,3-benzoxazol-2-one has a molecular weight of 254.29 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminophenyl)methyl]-5-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 52941448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).