5-[3-hydroxy-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one

C11H14N2O3 — CID 116952874

IUPAC5-[3-hydroxy-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
SMILESCNC(CCO)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C11H14N2O3/c1-12-8(4-5-14)7-2-3-10-9(6-7)13-11(15)16-10/h2-3,6,8,12,14H,4-5H2,1H3,(H,13,15)
InChIKeyLLQQNBMMSJPWKN-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.76
Rot. Bonds4

About 5-[3-hydroxy-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one

5-[3-hydroxy-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one (PubChem CID 116952874) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 5-[3-hydroxy-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[3-hydroxy-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
PubChem CID116952874
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name5-[3-hydroxy-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one
SMILESCNC(CCO)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C11H14N2O3/c1-12-8(4-5-14)7-2-3-10-9(6-7)13-11(15)16-10/h2-3,6,8,12,14H,4-5H2,1H3,(H,13,15)
InChIKeyLLQQNBMMSJPWKN-UHFFFAOYSA-N
XLogP0.76
TPSA78.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[3-hydroxy-1-(methylamino)propyl]-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-[bromo(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116961970
5-[1-(dimethylamino)-2-hydroxyethyl]-3H-1,3-benzoxazol-2-one
CID 116857298
6-[2-chloro-1-(methylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 116952665
6-[1-(methylamino)-2-methylsulfanylethyl]-3H-1,3-benzoxazol-2-one
CID 116830424
5-(1-hydroxy-3-sulfanylpropyl)-3H-1,3-benzoxazol-2-one
CID 116831038
5-[1-(dimethylamino)-4-oxopentyl]-3H-1,3-benzoxazol-2-one
CID 116910669
3-(methylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 116955187
5-[amino(dimethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 116909138
5-(1,3-diamino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 116933145
methyl 2-[amino-(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanoate
CID 116946022
5-(1,3-diamino-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 116933612
5-(2-hydroxy-1-piperidin-1-ylethyl)-3H-1,3-benzoxazol-2-one
CID 116860145

Frequently Asked Questions

What is the IUPAC name of 5-[3-hydroxy-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[3-hydroxy-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one (CID 116952874) is 5-[3-hydroxy-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[3-hydroxy-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[3-hydroxy-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one is CNC(CCO)c1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 5-[3-hydroxy-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is LLQQNBMMSJPWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-12-8(4-5-14)7-2-3-10-9(6-7)13-11(15)16-10/h2-3,6,8,12,14H,4-5H2,1H3,(H,13,15).
What are the key properties of 5-[3-hydroxy-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one?
5-[3-hydroxy-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 222.24 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-hydroxy-1-(methylamino)propyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116952874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).