2-[(2-pyridin-4-ylethylamino)methyl]butanenitrile

C12H17N3 — CID 115254073

IUPAC2-[(2-pyridin-4-ylethylamino)methyl]butanenitrile
SMILESCCC(C#N)CNCCc1ccncc1
InChIInChI=1S/C12H17N3/c1-2-11(9-13)10-15-8-5-12-3-6-14-7-4-12/h3-4,6-7,11,15H,2,5,8,10H2,1H3
InChIKeyGMNBQBVGJYWAIB-UHFFFAOYSA-N
MW203.29 g/mol
LogP1.76
Rot. Bonds6

About 2-[(2-pyridin-4-ylethylamino)methyl]butanenitrile

2-[(2-pyridin-4-ylethylamino)methyl]butanenitrile (PubChem CID 115254073) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 2-[(2-pyridin-4-ylethylamino)methyl]butanenitrile.

Molecular Properties

Compound Name2-[(2-pyridin-4-ylethylamino)methyl]butanenitrile
PubChem CID115254073
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name2-[(2-pyridin-4-ylethylamino)methyl]butanenitrile
SMILESCCC(C#N)CNCCc1ccncc1
InChIInChI=1S/C12H17N3/c1-2-11(9-13)10-15-8-5-12-3-6-14-7-4-12/h3-4,6-7,11,15H,2,5,8,10H2,1H3
InChIKeyGMNBQBVGJYWAIB-UHFFFAOYSA-N
XLogP1.76
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(4-ethylphenyl)methylamino]methyl]butanenitrile
CID 115253744
2-methyl-N-(2-pyridin-4-ylethyl)pentan-1-amine
CID 60902535
2-[[2-(2-methylphenyl)ethylamino]methyl]butanenitrile
CID 115254066
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]butanenitrile
CID 115254062
3-methyl-2-phenyl-N-(2-pyridin-4-ylethyl)butan-1-amine
CID 107876015
N-methyl-N'-(2-pyridin-4-ylethyl)methanediamine
CID 115227249
N-[(4-ethylphenyl)methyl]-2-pyridin-4-ylethanamine
CID 54943545
2-[[2-(1-benzofuran-3-yl)ethylamino]methyl]butanenitrile
CID 115254079
N-(2-pyridin-4-ylethyl)heptan-1-amine
CID 60904179
2-[[2-(2-chloro-4-methoxyphenyl)ethylamino]methyl]butanenitrile
CID 115254045
4-hydroxy-5-(2-pyridin-4-ylethylamino)pentanoic acid
CID 115122785
N'-hydroxy-2-methyl-3-(2-pyridin-4-ylethylamino)propanimidamide
CID 77030286

Frequently Asked Questions

What is the IUPAC name of 2-[(2-pyridin-4-ylethylamino)methyl]butanenitrile?
The IUPAC name of 2-[(2-pyridin-4-ylethylamino)methyl]butanenitrile (CID 115254073) is 2-[(2-pyridin-4-ylethylamino)methyl]butanenitrile.
What is the SMILES notation for 2-[(2-pyridin-4-ylethylamino)methyl]butanenitrile?
The canonical SMILES for 2-[(2-pyridin-4-ylethylamino)methyl]butanenitrile is CCC(C#N)CNCCc1ccncc1.
What is the InChIKey of 2-[(2-pyridin-4-ylethylamino)methyl]butanenitrile?
The InChIKey is GMNBQBVGJYWAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-2-11(9-13)10-15-8-5-12-3-6-14-7-4-12/h3-4,6-7,11,15H,2,5,8,10H2,1H3.
What are the key properties of 2-[(2-pyridin-4-ylethylamino)methyl]butanenitrile?
2-[(2-pyridin-4-ylethylamino)methyl]butanenitrile has a molecular weight of 203.29 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-pyridin-4-ylethylamino)methyl]butanenitrile is sourced from PubChem (CID 115254073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).