4-amino-1-(1,3-benzoxazol-5-yl)butane-1,2-diol

C11H14N2O3 — CID 171881431

IUPAC4-amino-1-(1,3-benzoxazol-5-yl)butane-1,2-diol
SMILESNCCC(O)C(O)c1ccc2ocnc2c1
InChIInChI=1S/C11H14N2O3/c12-4-3-9(14)11(15)7-1-2-10-8(5-7)13-6-16-10/h1-2,5-6,9,11,14-15H,3-4,12H2
InChIKeyMZMOZHZBNJNBMT-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.57
Rot. Bonds4

About 4-amino-1-(1,3-benzoxazol-5-yl)butane-1,2-diol

4-amino-1-(1,3-benzoxazol-5-yl)butane-1,2-diol (PubChem CID 171881431) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-amino-1-(1,3-benzoxazol-5-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-(1,3-benzoxazol-5-yl)butane-1,2-diol
PubChem CID171881431
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name4-amino-1-(1,3-benzoxazol-5-yl)butane-1,2-diol
SMILESNCCC(O)C(O)c1ccc2ocnc2c1
InChIInChI=1S/C11H14N2O3/c12-4-3-9(14)11(15)7-1-2-10-8(5-7)13-6-16-10/h1-2,5-6,9,11,14-15H,3-4,12H2
InChIKeyMZMOZHZBNJNBMT-UHFFFAOYSA-N
XLogP0.57
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzoxazol-5-yl)-3,4-dihydroxybutanenitrile
CID 171901140
4-amino-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,2-diol
CID 171881491
2-(1,3-benzoxazol-5-yl)-3-methylbutan-1-amine
CID 82491901
4-amino-1-(3-amino-1,2-benzoxazol-5-yl)butane-1,2-diol
CID 171881465
4-amino-1-(6-chloro-3-pyridinyl)butane-1,2-diol
CID 171880722
4-amino-1-dibenzofuran-2-ylbutane-1,2-diol
CID 171882248
4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol
CID 171881025
4-amino-1-(6-hydrazinyl-3-pyridinyl)butane-1,2-diol
CID 171881066
4-amino-1-(4-bromophenyl)butane-1,2-diol
CID 171882308
4-amino-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171882344
2-amino-2-(1,3-benzoxazol-6-yl)ethanol
CID 82599704
6-(4-amino-1,2-dihydroxybutyl)-2,3-dihydroinden-1-one
CID 171881450

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(1,3-benzoxazol-5-yl)butane-1,2-diol?
The IUPAC name of 4-amino-1-(1,3-benzoxazol-5-yl)butane-1,2-diol (CID 171881431) is 4-amino-1-(1,3-benzoxazol-5-yl)butane-1,2-diol.
What is the SMILES notation for 4-amino-1-(1,3-benzoxazol-5-yl)butane-1,2-diol?
The canonical SMILES for 4-amino-1-(1,3-benzoxazol-5-yl)butane-1,2-diol is NCCC(O)C(O)c1ccc2ocnc2c1.
What is the InChIKey of 4-amino-1-(1,3-benzoxazol-5-yl)butane-1,2-diol?
The InChIKey is MZMOZHZBNJNBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c12-4-3-9(14)11(15)7-1-2-10-8(5-7)13-6-16-10/h1-2,5-6,9,11,14-15H,3-4,12H2.
What are the key properties of 4-amino-1-(1,3-benzoxazol-5-yl)butane-1,2-diol?
4-amino-1-(1,3-benzoxazol-5-yl)butane-1,2-diol has a molecular weight of 222.24 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(1,3-benzoxazol-5-yl)butane-1,2-diol is sourced from PubChem (CID 171881431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).