4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile

C12H16N2O2 — CID 65310365

IUPAC4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile
SMILESCC(NC(CO)CO)c1ccc(C#N)cc1
InChIInChI=1S/C12H16N2O2/c1-9(14-12(7-15)8-16)11-4-2-10(6-13)3-5-11/h2-5,9,12,14-16H,7-8H2,1H3
InChIKeyWVJNKNDDZMXZBC-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.56
Rot. Bonds5

About 4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile

4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile (PubChem CID 65310365) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile
PubChem CID65310365
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile
SMILESCC(NC(CO)CO)c1ccc(C#N)cc1
InChIInChI=1S/C12H16N2O2/c1-9(14-12(7-15)8-16)11-4-2-10(6-13)3-5-11/h2-5,9,12,14-16H,7-8H2,1H3
InChIKeyWVJNKNDDZMXZBC-UHFFFAOYSA-N
XLogP0.56
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(propan-2-ylamino)ethyl]benzonitrile
CID 43190054
4-[1-[(1-hydroxy-4-methylpentan-3-yl)amino]ethyl]benzonitrile
CID 103921571
2-[1-(4-chlorophenyl)ethylamino]propane-1,3-diol
CID 65315422
4-[1-(1-ethylsulfonylpropan-2-ylamino)ethyl]benzonitrile
CID 115900826
4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile
CID 81353264
4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81359050
4-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]benzonitrile
CID 113424502
4-[1-[[4-(hydroxymethyl)phenyl]methylamino]ethyl]benzonitrile
CID 110009797
methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate
CID 43723691
4-[1-[1-(4-chlorophenyl)propan-2-ylamino]ethyl]benzonitrile
CID 43677704
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
2-[1-(4-cyanophenyl)ethylamino]pentanoic acid
CID 65055571

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile?
The IUPAC name of 4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile (CID 65310365) is 4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile is CC(NC(CO)CO)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile?
The InChIKey is WVJNKNDDZMXZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9(14-12(7-15)8-16)11-4-2-10(6-13)3-5-11/h2-5,9,12,14-16H,7-8H2,1H3.
What are the key properties of 4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile?
4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile has a molecular weight of 220.27 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile is sourced from PubChem (CID 65310365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).