2-[2-(2-hydroxypropylamino)ethylamino]-4-methylpyridine-3-carbonitrile

C12H18N4O — CID 104594443

IUPAC2-[2-(2-hydroxypropylamino)ethylamino]-4-methylpyridine-3-carbonitrile
SMILESCc1ccnc(NCCNCC(C)O)c1C#N
InChIInChI=1S/C12H18N4O/c1-9-3-4-15-12(11(9)7-13)16-6-5-14-8-10(2)17/h3-4,10,14,17H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyGTWLFPAPVFWJGY-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.64
Rot. Bonds6

About 2-[2-(2-hydroxypropylamino)ethylamino]-4-methylpyridine-3-carbonitrile

2-[2-(2-hydroxypropylamino)ethylamino]-4-methylpyridine-3-carbonitrile (PubChem CID 104594443) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-[2-(2-hydroxypropylamino)ethylamino]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(2-hydroxypropylamino)ethylamino]-4-methylpyridine-3-carbonitrile
PubChem CID104594443
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name2-[2-(2-hydroxypropylamino)ethylamino]-4-methylpyridine-3-carbonitrile
SMILESCc1ccnc(NCCNCC(C)O)c1C#N
InChIInChI=1S/C12H18N4O/c1-9-3-4-15-12(11(9)7-13)16-6-5-14-8-10(2)17/h3-4,10,14,17H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyGTWLFPAPVFWJGY-UHFFFAOYSA-N
XLogP0.64
TPSA80.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxypropylamino)-4-methylpyridine-3-carbonitrile
CID 77184145
2-(4-hydroxypentylamino)-4-methylpyridine-3-carbonitrile
CID 107269156
3-[2-(2-hydroxypropylamino)ethylamino]pyrazine-2-carbonitrile
CID 104594134
4-methyl-2-(4,4,4-trifluorobutylamino)pyridine-3-carbonitrile
CID 113327555
2-(2-ethylsulfonylethylamino)-4-methylpyridine-3-carbonitrile
CID 113412232
2-[2-(cycloheptylamino)ethylamino]-4-methylpyridine-3-carbonitrile
CID 115306682
N-[2-[(3-cyano-4-methyl-2-pyridinyl)amino]ethyl]cyclopropanecarboxamide
CID 113412171
2-[2-[2-(dimethylamino)ethoxy]ethylamino]-4-methylpyridine-3-carbonitrile
CID 104705443
4-methyl-2-(5-methylsulfanylpentylamino)pyridine-3-carbonitrile
CID 104925639
3-[(3-cyano-4-methyl-2-pyridinyl)amino]-2-methoxypropanoic acid
CID 106108497
2-[(2-amino-2-ethylbutyl)amino]-4-methylpyridine-3-carbonitrile
CID 113283263
4-methyl-2-(3-propoxypropylamino)pyridine-3-carbonitrile
CID 82941151

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxypropylamino)ethylamino]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(2-hydroxypropylamino)ethylamino]-4-methylpyridine-3-carbonitrile (CID 104594443) is 2-[2-(2-hydroxypropylamino)ethylamino]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(2-hydroxypropylamino)ethylamino]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(2-hydroxypropylamino)ethylamino]-4-methylpyridine-3-carbonitrile is Cc1ccnc(NCCNCC(C)O)c1C#N.
What is the InChIKey of 2-[2-(2-hydroxypropylamino)ethylamino]-4-methylpyridine-3-carbonitrile?
The InChIKey is GTWLFPAPVFWJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-9-3-4-15-12(11(9)7-13)16-6-5-14-8-10(2)17/h3-4,10,14,17H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(2-hydroxypropylamino)ethylamino]-4-methylpyridine-3-carbonitrile?
2-[2-(2-hydroxypropylamino)ethylamino]-4-methylpyridine-3-carbonitrile has a molecular weight of 234.30 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxypropylamino)ethylamino]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 104594443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).