3-(1,3-dihydroxypropan-2-ylamino)-2-phenylpropanenitrile

C12H16N2O2 — CID 65313203

IUPAC3-(1,3-dihydroxypropan-2-ylamino)-2-phenylpropanenitrile
SMILESN#CC(CNC(CO)CO)c1ccccc1
InChIInChI=1S/C12H16N2O2/c13-6-11(7-14-12(8-15)9-16)10-4-2-1-3-5-10/h1-5,11-12,14-16H,7-9H2
InChIKeyMEHHAKFOYXRDRJ-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.24
Rot. Bonds6

About 3-(1,3-dihydroxypropan-2-ylamino)-2-phenylpropanenitrile

3-(1,3-dihydroxypropan-2-ylamino)-2-phenylpropanenitrile (PubChem CID 65313203) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(1,3-dihydroxypropan-2-ylamino)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(1,3-dihydroxypropan-2-ylamino)-2-phenylpropanenitrile
PubChem CID65313203
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-(1,3-dihydroxypropan-2-ylamino)-2-phenylpropanenitrile
SMILESN#CC(CNC(CO)CO)c1ccccc1
InChIInChI=1S/C12H16N2O2/c13-6-11(7-14-12(8-15)9-16)10-4-2-1-3-5-10/h1-5,11-12,14-16H,7-9H2
InChIKeyMEHHAKFOYXRDRJ-UHFFFAOYSA-N
XLogP0.24
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-2-phenylpropanenitrile
CID 11008065
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile
CID 114009204
3-(4-methylpentan-2-ylamino)-2-phenylpropanenitrile
CID 64535813
3-(tert-butylamino)-2-phenylpropanenitrile
CID 64536204
2-phenyl-3-(1-pyridin-4-ylethylamino)propanenitrile
CID 64536611
3-(4-methoxybutan-2-ylamino)-2-phenylpropanenitrile
CID 64605677
3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-phenylpropanenitrile
CID 64538244
3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile
CID 81368483
3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanenitrile
CID 81365300
3-(cyclobutylmethylamino)-2-phenylpropanenitrile
CID 64538638
3-(3-methylbutylamino)-2-phenylpropanenitrile
CID 64533176
3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile
CID 81355239

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroxypropan-2-ylamino)-2-phenylpropanenitrile?
The IUPAC name of 3-(1,3-dihydroxypropan-2-ylamino)-2-phenylpropanenitrile (CID 65313203) is 3-(1,3-dihydroxypropan-2-ylamino)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(1,3-dihydroxypropan-2-ylamino)-2-phenylpropanenitrile?
The canonical SMILES for 3-(1,3-dihydroxypropan-2-ylamino)-2-phenylpropanenitrile is N#CC(CNC(CO)CO)c1ccccc1.
What is the InChIKey of 3-(1,3-dihydroxypropan-2-ylamino)-2-phenylpropanenitrile?
The InChIKey is MEHHAKFOYXRDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c13-6-11(7-14-12(8-15)9-16)10-4-2-1-3-5-10/h1-5,11-12,14-16H,7-9H2.
What are the key properties of 3-(1,3-dihydroxypropan-2-ylamino)-2-phenylpropanenitrile?
3-(1,3-dihydroxypropan-2-ylamino)-2-phenylpropanenitrile has a molecular weight of 220.27 g/mol, XLogP of 0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroxypropan-2-ylamino)-2-phenylpropanenitrile is sourced from PubChem (CID 65313203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).