3-[ethyl-[3-[(1R)-1-hydroxyethyl]-2-pyridinyl]amino]-2-methylpropanenitrile

C13H19N3O — CID 114055957

IUPAC3-[ethyl-[3-[(1R)-1-hydroxyethyl]-2-pyridinyl]amino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1ncccc1[C@@H](C)O
InChIInChI=1S/C13H19N3O/c1-4-16(9-10(2)8-14)13-12(11(3)17)6-5-7-15-13/h5-7,10-11,17H,4,9H2,1-3H3/t10?,11-/m1/s1
InChIKeyWQUQLWGHUIYILX-RRKGBCIJSA-N
MW233.31 g/mol
LogP2.12
Rot. Bonds5

About 3-[ethyl-[3-[(1R)-1-hydroxyethyl]-2-pyridinyl]amino]-2-methylpropanenitrile

3-[ethyl-[3-[(1R)-1-hydroxyethyl]-2-pyridinyl]amino]-2-methylpropanenitrile (PubChem CID 114055957) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-[ethyl-[3-[(1R)-1-hydroxyethyl]-2-pyridinyl]amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[ethyl-[3-[(1R)-1-hydroxyethyl]-2-pyridinyl]amino]-2-methylpropanenitrile
PubChem CID114055957
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name3-[ethyl-[3-[(1R)-1-hydroxyethyl]-2-pyridinyl]amino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1ncccc1[C@@H](C)O
InChIInChI=1S/C13H19N3O/c1-4-16(9-10(2)8-14)13-12(11(3)17)6-5-7-15-13/h5-7,10-11,17H,4,9H2,1-3H3/t10?,11-/m1/s1
InChIKeyWQUQLWGHUIYILX-RRKGBCIJSA-N
XLogP2.12
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[ethyl(2-methylbutyl)amino]-3-pyridinyl]ethanol
CID 114056156
3-[ethyl-(3-methylpyrazin-2-yl)amino]-2-methylpropanenitrile
CID 83065176
(1S)-1-[2-(dibutylamino)-3-pyridinyl]ethanol
CID 114055796
(1S)-1-[2-[bis(cyclopropylmethyl)amino]-3-pyridinyl]ethanol
CID 114056124
3-[[3-[(1R)-1-hydroxyethyl]-2-pyridinyl]-propan-2-ylamino]propanenitrile
CID 114055969
(1R)-1-[2-[cyclopropylmethyl(prop-2-ynyl)amino]-3-pyridinyl]ethanol
CID 114056189
3-[[3-[(1S)-1-hydroxyethyl]-2-pyridinyl]-methylamino]-N,2-dimethylpropanamide
CID 114056297
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanenitrile
CID 136972929
3-[N-ethyl-2-[1-(methylamino)ethyl]anilino]-2-methylpropanenitrile
CID 54988672
3-[(3,5-difluoro-2-pyridinyl)-ethylamino]-2-methylpropanenitrile
CID 112675420
3-[(5-bromopyrimidin-4-yl)-ethylamino]-2-methylpropanenitrile
CID 66343198
1-[2-[pentyl(propan-2-yl)amino]-3-pyridinyl]ethanol
CID 114055973

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[3-[(1R)-1-hydroxyethyl]-2-pyridinyl]amino]-2-methylpropanenitrile?
The IUPAC name of 3-[ethyl-[3-[(1R)-1-hydroxyethyl]-2-pyridinyl]amino]-2-methylpropanenitrile (CID 114055957) is 3-[ethyl-[3-[(1R)-1-hydroxyethyl]-2-pyridinyl]amino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[ethyl-[3-[(1R)-1-hydroxyethyl]-2-pyridinyl]amino]-2-methylpropanenitrile?
The canonical SMILES for 3-[ethyl-[3-[(1R)-1-hydroxyethyl]-2-pyridinyl]amino]-2-methylpropanenitrile is CCN(CC(C)C#N)c1ncccc1[C@@H](C)O.
What is the InChIKey of 3-[ethyl-[3-[(1R)-1-hydroxyethyl]-2-pyridinyl]amino]-2-methylpropanenitrile?
The InChIKey is WQUQLWGHUIYILX-RRKGBCIJSA-N. The full InChI is InChI=1S/C13H19N3O/c1-4-16(9-10(2)8-14)13-12(11(3)17)6-5-7-15-13/h5-7,10-11,17H,4,9H2,1-3H3/t10?,11-/m1/s1.
What are the key properties of 3-[ethyl-[3-[(1R)-1-hydroxyethyl]-2-pyridinyl]amino]-2-methylpropanenitrile?
3-[ethyl-[3-[(1R)-1-hydroxyethyl]-2-pyridinyl]amino]-2-methylpropanenitrile has a molecular weight of 233.31 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-[(1R)-1-hydroxyethyl]-2-pyridinyl]amino]-2-methylpropanenitrile is sourced from PubChem (CID 114055957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).