5-(2-amino-1-phenylethyl)-3-methyl-1,3-benzoxazol-2-one

C16H16N2O2 — CID 82501887

IUPAC5-(2-amino-1-phenylethyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(C(CN)c3ccccc3)cc21
InChIInChI=1S/C16H16N2O2/c1-18-14-9-12(7-8-15(14)20-16(18)19)13(10-17)11-5-3-2-4-6-11/h2-9,13H,10,17H2,1H3
InChIKeyZZKYIIRBYUBYFL-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.22
Rot. Bonds3

About 5-(2-amino-1-phenylethyl)-3-methyl-1,3-benzoxazol-2-one

5-(2-amino-1-phenylethyl)-3-methyl-1,3-benzoxazol-2-one (PubChem CID 82501887) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 5-(2-amino-1-phenylethyl)-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(2-amino-1-phenylethyl)-3-methyl-1,3-benzoxazol-2-one
PubChem CID82501887
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name5-(2-amino-1-phenylethyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(C(CN)c3ccccc3)cc21
InChIInChI=1S/C16H16N2O2/c1-18-14-9-12(7-8-15(14)20-16(18)19)13(10-17)11-5-3-2-4-6-11/h2-9,13H,10,17H2,1H3
InChIKeyZZKYIIRBYUBYFL-UHFFFAOYSA-N
XLogP2.22
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[amino(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116939680
5-(1-amino-3-methylbutyl)-3-methyl-1,3-benzoxazol-2-one
CID 82496350
5-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932683
2-amino-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide
CID 116850801
2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid
CID 116964078
5-(1-aminopropan-2-yl)-3-propan-2-yl-1,3-benzoxazol-2-one
CID 117340798
5-[1-aminopropan-2-yl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 117039935
ethyl 2-(methylamino)-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetate
CID 116961355
6-(2-amino-1-phenylethyl)-3H-1,3-benzoxazol-2-one
CID 82499590
5-[2-(aminomethyl)-3-methylbutanoyl]-3-methyl-1,3-benzoxazol-2-one
CID 116923446
3-methyl-5-[1-(methylamino)-2-oxopropyl]-1,3-benzoxazol-2-one
CID 116955912
3,5-dimethyl-1,3-benzoxazol-2-one
CID 13117589

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-1-phenylethyl)-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-(2-amino-1-phenylethyl)-3-methyl-1,3-benzoxazol-2-one (CID 82501887) is 5-(2-amino-1-phenylethyl)-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(2-amino-1-phenylethyl)-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(2-amino-1-phenylethyl)-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(C(CN)c3ccccc3)cc21.
What is the InChIKey of 5-(2-amino-1-phenylethyl)-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is ZZKYIIRBYUBYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-18-14-9-12(7-8-15(14)20-16(18)19)13(10-17)11-5-3-2-4-6-11/h2-9,13H,10,17H2,1H3.
What are the key properties of 5-(2-amino-1-phenylethyl)-3-methyl-1,3-benzoxazol-2-one?
5-(2-amino-1-phenylethyl)-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 268.32 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-1-phenylethyl)-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 82501887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).