3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile

C13H18N2O3 — CID 114009204

IUPAC3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile
SMILESN#CC(CNC(CO)(CO)CO)c1ccccc1
InChIInChI=1S/C13H18N2O3/c14-6-12(11-4-2-1-3-5-11)7-15-13(8-16,9-17)10-18/h1-5,12,15-18H,7-10H2
InChIKeyLDINPOLTWJGAHF-UHFFFAOYSA-N
MW250.30 g/mol
LogP-0.40
Rot. Bonds7

About 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile

3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile (PubChem CID 114009204) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile
PubChem CID114009204
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile
SMILESN#CC(CNC(CO)(CO)CO)c1ccccc1
InChIInChI=1S/C13H18N2O3/c14-6-12(11-4-2-1-3-5-11)7-15-13(8-16,9-17)10-18/h1-5,12,15-18H,7-10H2
InChIKeyLDINPOLTWJGAHF-UHFFFAOYSA-N
XLogP-0.40
TPSA96.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile 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

3-(tert-butylamino)-2-phenylpropanenitrile
CID 64536204
3-(1,3-dihydroxypropan-2-ylamino)-2-phenylpropanenitrile
CID 65313203
3-hydroxy-2-phenylpropanenitrile
CID 11008065
3-(cyclobutylmethylamino)-2-phenylpropanenitrile
CID 64538638
ethane;2-phenylbutanenitrile
CID 91343198
2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-phenylacetamide
CID 107853090
2-ethyl-2-[(2-hydroxy-2-phenylethyl)amino]propane-1,3-diol
CID 103602722
3-[(2-methoxy-2-methylpropyl)amino]-2-phenylpropanenitrile
CID 113450152
3-(4-methylpentan-2-ylamino)-2-phenylpropanenitrile
CID 64535813
3-(3-methylbutylamino)-2-phenylpropanenitrile
CID 64533176
3-[[1-(dimethylamino)cyclobutyl]methylamino]-2-phenylpropanenitrile
CID 105416496
3-(2-methylsulfanylanilino)-2-phenylpropanenitrile
CID 107644775

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile?
The IUPAC name of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile (CID 114009204) is 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile.
What is the SMILES notation for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile?
The canonical SMILES for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile is N#CC(CNC(CO)(CO)CO)c1ccccc1.
What is the InChIKey of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile?
The InChIKey is LDINPOLTWJGAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-6-12(11-4-2-1-3-5-11)7-15-13(8-16,9-17)10-18/h1-5,12,15-18H,7-10H2.
What are the key properties of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile?
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile has a molecular weight of 250.30 g/mol, XLogP of -0.40, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile is sourced from PubChem (CID 114009204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).