5-(heptan-2-ylamino)pyridine-2-carbonitrile

C13H19N3 — CID 115487559

IUPAC5-(heptan-2-ylamino)pyridine-2-carbonitrile
SMILESCCCCCC(C)Nc1ccc(C#N)nc1
InChIInChI=1S/C13H19N3/c1-3-4-5-6-11(2)16-13-8-7-12(9-14)15-10-13/h7-8,10-11,16H,3-6H2,1-2H3
InChIKeyGHTUMJSDRVPAGZ-UHFFFAOYSA-N
MW217.32 g/mol
LogP3.33
Rot. Bonds6

About 5-(heptan-2-ylamino)pyridine-2-carbonitrile

5-(heptan-2-ylamino)pyridine-2-carbonitrile (PubChem CID 115487559) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 5-(heptan-2-ylamino)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(heptan-2-ylamino)pyridine-2-carbonitrile
PubChem CID115487559
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name5-(heptan-2-ylamino)pyridine-2-carbonitrile
SMILESCCCCCC(C)Nc1ccc(C#N)nc1
InChIInChI=1S/C13H19N3/c1-3-4-5-6-11(2)16-13-8-7-12(9-14)15-10-13/h7-8,10-11,16H,3-6H2,1-2H3
InChIKeyGHTUMJSDRVPAGZ-UHFFFAOYSA-N
XLogP3.33
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 53.33
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

5-(butan-2-ylamino)pyridine-2-carbonitrile
CID 79839653
5-(hept-6-en-2-ylamino)pyridine-2-carbonitrile
CID 133436130
4-(octan-2-ylamino)pyridine-2-carbonitrile
CID 62924662
5-[1-(diethylamino)propan-2-ylamino]pyridine-2-carbonitrile
CID 79839031
4-[(6-cyano-3-pyridinyl)amino]pentanoic acid
CID 115487300
6-bromo-N-nonan-2-ylpyridin-3-amine
CID 114051593
1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
2-[4-(nonan-2-ylamino)phenoxy]acetonitrile
CID 43129975
2-[4-(octan-2-ylamino)phenoxy]acetonitrile
CID 43129974
3-[(6-cyano-3-pyridinyl)amino]butanamide
CID 115685029
5-N-hexan-2-ylpyridine-2,5-diamine
CID 62198332
2-methyl-4-(octan-2-ylamino)benzonitrile
CID 81273026

Frequently Asked Questions

What is the IUPAC name of 5-(heptan-2-ylamino)pyridine-2-carbonitrile?
The IUPAC name of 5-(heptan-2-ylamino)pyridine-2-carbonitrile (CID 115487559) is 5-(heptan-2-ylamino)pyridine-2-carbonitrile.
What is the SMILES notation for 5-(heptan-2-ylamino)pyridine-2-carbonitrile?
The canonical SMILES for 5-(heptan-2-ylamino)pyridine-2-carbonitrile is CCCCCC(C)Nc1ccc(C#N)nc1.
What is the InChIKey of 5-(heptan-2-ylamino)pyridine-2-carbonitrile?
The InChIKey is GHTUMJSDRVPAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-3-4-5-6-11(2)16-13-8-7-12(9-14)15-10-13/h7-8,10-11,16H,3-6H2,1-2H3.
What are the key properties of 5-(heptan-2-ylamino)pyridine-2-carbonitrile?
5-(heptan-2-ylamino)pyridine-2-carbonitrile has a molecular weight of 217.32 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(heptan-2-ylamino)pyridine-2-carbonitrile is sourced from PubChem (CID 115487559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).