3-[4-(2-aminoethyl)phenyl]-2,3-dihydroxypropanenitrile

C11H14N2O2 — CID 171870282

IUPAC3-[4-(2-aminoethyl)phenyl]-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1ccc(CCN)cc1
InChIInChI=1S/C11H14N2O2/c12-6-5-8-1-3-9(4-2-8)11(15)10(14)7-13/h1-4,10-11,14-15H,5-6,12H2
InChIKeyLQJKCTCBFQTCEB-UHFFFAOYSA-N
MW206.24 g/mol
LogP0.11
Rot. Bonds4

About 3-[4-(2-aminoethyl)phenyl]-2,3-dihydroxypropanenitrile

3-[4-(2-aminoethyl)phenyl]-2,3-dihydroxypropanenitrile (PubChem CID 171870282) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-[4-(2-aminoethyl)phenyl]-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-[4-(2-aminoethyl)phenyl]-2,3-dihydroxypropanenitrile
PubChem CID171870282
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name3-[4-(2-aminoethyl)phenyl]-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1ccc(CCN)cc1
InChIInChI=1S/C11H14N2O2/c12-6-5-8-1-3-9(4-2-8)11(15)10(14)7-13/h1-4,10-11,14-15H,5-6,12H2
InChIKeyLQJKCTCBFQTCEB-UHFFFAOYSA-N
XLogP0.11
TPSA90.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-[4-(2-aminoethyl)phenyl]propane-1,2-diol
CID 170828089
2,3-dihydroxy-3-[4-(methoxymethyl)phenyl]propanenitrile
CID 171870155
3-[4-(2-aminoacetyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870719
2-[4-(2-aminoethyl)phenyl]propanedinitrile;ethane;molecular hydrogen;hydrate
CID 142608744
2,3-dihydroxy-3-(4-methylphenyl)propanenitrile
CID 171869656
3-(4-hydrazinylphenyl)-2,3-dihydroxypropanenitrile
CID 171869910
1-[4-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol
CID 171892061
4-(2-cyano-1,2-dihydroxyethyl)benzenecarbothioamide
CID 171870245
2-[4-(2-aminoethyl)phenyl]ethanamine;hydroiodide
CID 175484243
2-[4-(2-aminoethyl)phenyl]ethanamine;hydrochloride
CID 68536204
2,3-dihydroxy-3-(4-prop-1-en-2-ylphenyl)propanenitrile
CID 171870065
2,3-dihydroxy-3-(4-phenoxyphenyl)propanenitrile
CID 171871202

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethyl)phenyl]-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-[4-(2-aminoethyl)phenyl]-2,3-dihydroxypropanenitrile (CID 171870282) is 3-[4-(2-aminoethyl)phenyl]-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-[4-(2-aminoethyl)phenyl]-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-[4-(2-aminoethyl)phenyl]-2,3-dihydroxypropanenitrile is N#CC(O)C(O)c1ccc(CCN)cc1.
What is the InChIKey of 3-[4-(2-aminoethyl)phenyl]-2,3-dihydroxypropanenitrile?
The InChIKey is LQJKCTCBFQTCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c12-6-5-8-1-3-9(4-2-8)11(15)10(14)7-13/h1-4,10-11,14-15H,5-6,12H2.
What are the key properties of 3-[4-(2-aminoethyl)phenyl]-2,3-dihydroxypropanenitrile?
3-[4-(2-aminoethyl)phenyl]-2,3-dihydroxypropanenitrile has a molecular weight of 206.24 g/mol, XLogP of 0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethyl)phenyl]-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171870282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).