2-[(4-amino-1,3-benzoxazol-2-yl)methyl-(2-hydroxyethyl)amino]ethanol

C12H17N3O3 — CID 79994775

IUPAC2-[(4-amino-1,3-benzoxazol-2-yl)methyl-(2-hydroxyethyl)amino]ethanol
SMILESNc1cccc2oc(CN(CCO)CCO)nc12
InChIInChI=1S/C12H17N3O3/c13-9-2-1-3-10-12(9)14-11(18-10)8-15(4-6-16)5-7-17/h1-3,16-17H,4-8,13H2
InChIKeyOQAQPMALGULYCK-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.20
Rot. Bonds6

About 2-[(4-amino-1,3-benzoxazol-2-yl)methyl-(2-hydroxyethyl)amino]ethanol

2-[(4-amino-1,3-benzoxazol-2-yl)methyl-(2-hydroxyethyl)amino]ethanol (PubChem CID 79994775) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[(4-amino-1,3-benzoxazol-2-yl)methyl-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[(4-amino-1,3-benzoxazol-2-yl)methyl-(2-hydroxyethyl)amino]ethanol
PubChem CID79994775
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[(4-amino-1,3-benzoxazol-2-yl)methyl-(2-hydroxyethyl)amino]ethanol
SMILESNc1cccc2oc(CN(CCO)CCO)nc12
InChIInChI=1S/C12H17N3O3/c13-9-2-1-3-10-12(9)14-11(18-10)8-15(4-6-16)5-7-17/h1-3,16-17H,4-8,13H2
InChIKeyOQAQPMALGULYCK-UHFFFAOYSA-N
XLogP0.20
TPSA95.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,3-benzoxazol-2-yl)methyl-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[(4-amino-1,3-benzoxazol-2-yl)methyl-(2-hydroxyethyl)amino]ethanol (CID 79994775) is 2-[(4-amino-1,3-benzoxazol-2-yl)methyl-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[(4-amino-1,3-benzoxazol-2-yl)methyl-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[(4-amino-1,3-benzoxazol-2-yl)methyl-(2-hydroxyethyl)amino]ethanol is Nc1cccc2oc(CN(CCO)CCO)nc12.
What is the InChIKey of 2-[(4-amino-1,3-benzoxazol-2-yl)methyl-(2-hydroxyethyl)amino]ethanol?
The InChIKey is OQAQPMALGULYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c13-9-2-1-3-10-12(9)14-11(18-10)8-15(4-6-16)5-7-17/h1-3,16-17H,4-8,13H2.
What are the key properties of 2-[(4-amino-1,3-benzoxazol-2-yl)methyl-(2-hydroxyethyl)amino]ethanol?
2-[(4-amino-1,3-benzoxazol-2-yl)methyl-(2-hydroxyethyl)amino]ethanol has a molecular weight of 251.29 g/mol, XLogP of 0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,3-benzoxazol-2-yl)methyl-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 79994775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).