3-[[6-(1-hydroxypropyl)-3-pyridinyl]-methylamino]propanenitrile

C12H17N3O — CID 112585242

IUPAC3-[[6-(1-hydroxypropyl)-3-pyridinyl]-methylamino]propanenitrile
SMILESCCC(O)c1ccc(N(C)CCC#N)cn1
InChIInChI=1S/C12H17N3O/c1-3-12(16)11-6-5-10(9-14-11)15(2)8-4-7-13/h5-6,9,12,16H,3-4,8H2,1-2H3
InChIKeyNBXZZRHKNOHIBX-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.87
Rot. Bonds5

About 3-[[6-(1-hydroxypropyl)-3-pyridinyl]-methylamino]propanenitrile

3-[[6-(1-hydroxypropyl)-3-pyridinyl]-methylamino]propanenitrile (PubChem CID 112585242) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-[[6-(1-hydroxypropyl)-3-pyridinyl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[6-(1-hydroxypropyl)-3-pyridinyl]-methylamino]propanenitrile
PubChem CID112585242
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-[[6-(1-hydroxypropyl)-3-pyridinyl]-methylamino]propanenitrile
SMILESCCC(O)c1ccc(N(C)CCC#N)cn1
InChIInChI=1S/C12H17N3O/c1-3-12(16)11-6-5-10(9-14-11)15(2)8-4-7-13/h5-6,9,12,16H,3-4,8H2,1-2H3
InChIKeyNBXZZRHKNOHIBX-UHFFFAOYSA-N
XLogP1.87
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[6-(1-hydroxyethyl)-3-pyridinyl]-methylamino]propanenitrile
CID 83131425
1-[5-[methyl(propyl)amino]-2-pyridinyl]propan-1-ol
CID 112585264
3-(N-[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]anilino)propanenitrile
CID 103938313
3-[cyclopropyl-[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]amino]propanenitrile
CID 103938579
3-[methyl-[6-[1-(propylamino)propyl]-3-pyridinyl]amino]propanenitrile
CID 112584090
3-[methyl-[6-[1-(propylamino)ethyl]-3-pyridinyl]amino]propanenitrile
CID 83122548
(1S)-1-[5-[methyl(2-phenylethyl)amino]-2-pyridinyl]propan-1-ol
CID 103938832
(1R)-1-[5-[methyl(2-phenylethyl)amino]-2-pyridinyl]propan-1-ol
CID 103938831
(1R)-1-[5-[methyl(2-pyrrolidin-1-ylethyl)amino]-2-pyridinyl]propan-1-ol
CID 103938756
1-[5-[methyl(2-pyridin-4-ylethyl)amino]-2-pyridinyl]propan-1-ol
CID 115940386
(1R)-1-[5-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridinyl]propan-1-ol
CID 103938326
3-[[[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-methylamino]methyl]benzonitrile
CID 103938713

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(1-hydroxypropyl)-3-pyridinyl]-methylamino]propanenitrile?
The IUPAC name of 3-[[6-(1-hydroxypropyl)-3-pyridinyl]-methylamino]propanenitrile (CID 112585242) is 3-[[6-(1-hydroxypropyl)-3-pyridinyl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[6-(1-hydroxypropyl)-3-pyridinyl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[6-(1-hydroxypropyl)-3-pyridinyl]-methylamino]propanenitrile is CCC(O)c1ccc(N(C)CCC#N)cn1.
What is the InChIKey of 3-[[6-(1-hydroxypropyl)-3-pyridinyl]-methylamino]propanenitrile?
The InChIKey is NBXZZRHKNOHIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-3-12(16)11-6-5-10(9-14-11)15(2)8-4-7-13/h5-6,9,12,16H,3-4,8H2,1-2H3.
What are the key properties of 3-[[6-(1-hydroxypropyl)-3-pyridinyl]-methylamino]propanenitrile?
3-[[6-(1-hydroxypropyl)-3-pyridinyl]-methylamino]propanenitrile has a molecular weight of 219.29 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(1-hydroxypropyl)-3-pyridinyl]-methylamino]propanenitrile is sourced from PubChem (CID 112585242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).