6-[2-[(2-amino-3-hydroxypropyl)amino]ethyl]-3-methyl-1,3-benzoxazol-2-one

C13H19N3O3 — CID 115120866

IUPAC6-[2-[(2-amino-3-hydroxypropyl)amino]ethyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(CCNCC(N)CO)ccc21
InChIInChI=1S/C13H19N3O3/c1-16-11-3-2-9(6-12(11)19-13(16)18)4-5-15-7-10(14)8-17/h2-3,6,10,15,17H,4-5,7-8,14H2,1H3
InChIKeyMMIRIXGTRBEFNU-UHFFFAOYSA-N
MW265.31 g/mol
LogP-0.42
Rot. Bonds6

About 6-[2-[(2-amino-3-hydroxypropyl)amino]ethyl]-3-methyl-1,3-benzoxazol-2-one

6-[2-[(2-amino-3-hydroxypropyl)amino]ethyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 115120866) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 6-[2-[(2-amino-3-hydroxypropyl)amino]ethyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-[(2-amino-3-hydroxypropyl)amino]ethyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID115120866
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name6-[2-[(2-amino-3-hydroxypropyl)amino]ethyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(CCNCC(N)CO)ccc21
InChIInChI=1S/C13H19N3O3/c1-16-11-3-2-9(6-12(11)19-13(16)18)4-5-15-7-10(14)8-17/h2-3,6,10,15,17H,4-5,7-8,14H2,1H3
InChIKeyMMIRIXGTRBEFNU-UHFFFAOYSA-N
XLogP-0.42
TPSA93.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(2,3-dihydroxypropylamino)ethyl]-3-methyl-1,3-benzoxazol-2-one
CID 115122348
6-[(2,3-diaminopropylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115119749
2-amino-3-hydroxy-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]propanamide
CID 115179895
2-chloro-N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]acetamide
CID 115162152
3-methyl-5-[2-(methylaminomethylamino)ethyl]-1,3-benzoxazol-2-one
CID 115227229
1-benzyl-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]urea
CID 110776292
2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetohydrazide
CID 116843407
4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]butanenitrile
CID 115231741
N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]cyclopropanecarboxamide
CID 110792130
6-(2-amino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 82494051
2-amino-3-[2-(1,3-benzoxazol-6-yl)ethylamino]propan-1-ol
CID 115120857
3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one
CID 115235713

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2-amino-3-hydroxypropyl)amino]ethyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-[(2-amino-3-hydroxypropyl)amino]ethyl]-3-methyl-1,3-benzoxazol-2-one (CID 115120866) is 6-[2-[(2-amino-3-hydroxypropyl)amino]ethyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-[(2-amino-3-hydroxypropyl)amino]ethyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-[(2-amino-3-hydroxypropyl)amino]ethyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(CCNCC(N)CO)ccc21.
What is the InChIKey of 6-[2-[(2-amino-3-hydroxypropyl)amino]ethyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is MMIRIXGTRBEFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-16-11-3-2-9(6-12(11)19-13(16)18)4-5-15-7-10(14)8-17/h2-3,6,10,15,17H,4-5,7-8,14H2,1H3.
What are the key properties of 6-[2-[(2-amino-3-hydroxypropyl)amino]ethyl]-3-methyl-1,3-benzoxazol-2-one?
6-[2-[(2-amino-3-hydroxypropyl)amino]ethyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 265.31 g/mol, XLogP of -0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2-amino-3-hydroxypropyl)amino]ethyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 115120866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).