2-(1,3-benzoxazol-2-ylamino)-2-ethylpropane-1,3-diol

C12H16N2O3 — CID 113252094

IUPAC2-(1,3-benzoxazol-2-ylamino)-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)Nc1nc2ccccc2o1
InChIInChI=1S/C12H16N2O3/c1-2-12(7-15,8-16)14-11-13-9-5-3-4-6-10(9)17-11/h3-6,15-16H,2,7-8H2,1H3,(H,13,14)
InChIKeyYAPUIAYNUKYDRD-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.37
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylamino)-2-ethylpropane-1,3-diol

2-(1,3-benzoxazol-2-ylamino)-2-ethylpropane-1,3-diol (PubChem CID 113252094) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-2-ethylpropane-1,3-diol
PubChem CID113252094
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)Nc1nc2ccccc2o1
InChIInChI=1S/C12H16N2O3/c1-2-12(7-15,8-16)14-11-13-9-5-3-4-6-10(9)17-11/h3-6,15-16H,2,7-8H2,1H3,(H,13,14)
InChIKeyYAPUIAYNUKYDRD-UHFFFAOYSA-N
XLogP1.37
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-benzoxazol-2-ylamino)-2-ethylpropane-1,3-diol 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

2-(1,3-benzoxazol-2-ylamino)-2-methylpropan-1-ol
CID 60969632
2-[(6-amino-1,3-benzoxazol-2-yl)amino]-2-ethylpropane-1,3-diol
CID 107864566
3-(1,3-benzoxazol-2-ylamino)-3-methylbutan-2-ol
CID 115865807
1-(1,3-benzoxazol-2-ylamino)-2-methylpropan-2-ol
CID 63118851
N-propyl-1,3-benzoxazol-2-amine
CID 584386
N-(2-cyclopropylpropan-2-yl)-1,3-benzoxazol-2-amine
CID 103703598
2-N-(1,3-benzoxazol-2-yl)-2,4-dimethylpentane-1,2-diamine
CID 113283917
2-N-(1,3-benzoxazol-2-yl)-2-cyclopropylpropane-1,2-diamine
CID 113283613
N-but-1-ynyl-1,3-benzoxazol-2-amine
CID 18995591
2-(1,3-benzoxazol-2-ylamino)-N,N-dimethylacetamide
CID 60707856
N-[(Z)-[(3E)-3-(1,3-benzoxazol-2-ylhydrazinylidene)butan-2-ylidene]amino]-1,3-benzoxazol-2-amine
CID 171038353
2-(1,3-benzoxazol-2-ylamino)-N-tert-butylacetamide
CID 36581358

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-2-ethylpropane-1,3-diol?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-2-ethylpropane-1,3-diol (CID 113252094) is 2-(1,3-benzoxazol-2-ylamino)-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-2-ethylpropane-1,3-diol is CCC(CO)(CO)Nc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-2-ethylpropane-1,3-diol?
The InChIKey is YAPUIAYNUKYDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-2-12(7-15,8-16)14-11-13-9-5-3-4-6-10(9)17-11/h3-6,15-16H,2,7-8H2,1H3,(H,13,14).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-2-ethylpropane-1,3-diol?
2-(1,3-benzoxazol-2-ylamino)-2-ethylpropane-1,3-diol has a molecular weight of 236.27 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-2-ethylpropane-1,3-diol is sourced from PubChem (CID 113252094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).