6-amino-3-[(2,4-dimethylphenyl)methyl]-1,3-benzoxazol-2-one

C16H16N2O2 — CID 82092548

IUPAC6-amino-3-[(2,4-dimethylphenyl)methyl]-1,3-benzoxazol-2-one
SMILESCc1ccc(Cn2c(=O)oc3cc(N)ccc32)c(C)c1
InChIInChI=1S/C16H16N2O2/c1-10-3-4-12(11(2)7-10)9-18-14-6-5-13(17)8-15(14)20-16(18)19/h3-8H,9,17H2,1-2H3
InChIKeyHHRULTSCQKGKKT-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.84
Rot. Bonds2

About 6-amino-3-[(2,4-dimethylphenyl)methyl]-1,3-benzoxazol-2-one

6-amino-3-[(2,4-dimethylphenyl)methyl]-1,3-benzoxazol-2-one (PubChem CID 82092548) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 6-amino-3-[(2,4-dimethylphenyl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-3-[(2,4-dimethylphenyl)methyl]-1,3-benzoxazol-2-one
PubChem CID82092548
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name6-amino-3-[(2,4-dimethylphenyl)methyl]-1,3-benzoxazol-2-one
SMILESCc1ccc(Cn2c(=O)oc3cc(N)ccc32)c(C)c1
InChIInChI=1S/C16H16N2O2/c1-10-3-4-12(11(2)7-10)9-18-14-6-5-13(17)8-15(14)20-16(18)19/h3-8H,9,17H2,1-2H3
InChIKeyHHRULTSCQKGKKT-UHFFFAOYSA-N
XLogP2.84
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.84
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

3-(2-aminoethyl)-6-methyl-1,3-benzoxazol-2-one
CID 54013052
6-amino-3-[(2-methyltetrazol-5-yl)methyl]-1,3-benzoxazol-2-one
CID 107042825
2-[(6-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]-4-fluorobenzonitrile
CID 107905067
2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 6485818
2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)acetic acid
CID 61307519
3-[(3-aminophenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
CID 52941448
3-[2-(3-aminophenoxy)ethyl]-6-methyl-1,3-benzoxazol-2-one
CID 82344656
6-methyl-3-prop-2-enyl-1,3-benzoxazol-2-one
CID 73054095
6-amino-3-(cyclobutylmethyl)-1,3-benzoxazol-2-one
CID 65458515
6-amino-3-(5-hydroxypentyl)-1,3-benzoxazol-2-one
CID 55053294
6-amino-3-(2-propan-2-ylsulfonylethyl)-1,3-benzoxazol-2-one
CID 106724688
2-(6-amino-2-oxo-1,3-benzoxazol-3-yl)-N-ethylacetamide
CID 61307344

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-[(2,4-dimethylphenyl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-3-[(2,4-dimethylphenyl)methyl]-1,3-benzoxazol-2-one (CID 82092548) is 6-amino-3-[(2,4-dimethylphenyl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-3-[(2,4-dimethylphenyl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-3-[(2,4-dimethylphenyl)methyl]-1,3-benzoxazol-2-one is Cc1ccc(Cn2c(=O)oc3cc(N)ccc32)c(C)c1.
What is the InChIKey of 6-amino-3-[(2,4-dimethylphenyl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is HHRULTSCQKGKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-10-3-4-12(11(2)7-10)9-18-14-6-5-13(17)8-15(14)20-16(18)19/h3-8H,9,17H2,1-2H3.
What are the key properties of 6-amino-3-[(2,4-dimethylphenyl)methyl]-1,3-benzoxazol-2-one?
6-amino-3-[(2,4-dimethylphenyl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 268.32 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-[(2,4-dimethylphenyl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 82092548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).