N-butyl-N-pyridin-1-ium-1-ylpyridin-2-amine

C14H18N3+ — CID 15469998

IUPACN-butyl-N-pyridin-1-ium-1-ylpyridin-2-amine
SMILESCCCCN(c1ccccn1)[n+]1ccccc1
InChIInChI=1S/C14H18N3/c1-2-3-13-17(14-9-5-6-10-15-14)16-11-7-4-8-12-16/h4-12H,2-3,13H2,1H3/q+1
InChIKeyUMGZKSKBIWNSII-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.44
Rot. Bonds5

About N-butyl-N-pyridin-1-ium-1-ylpyridin-2-amine

N-butyl-N-pyridin-1-ium-1-ylpyridin-2-amine (PubChem CID 15469998) has the molecular formula C14H18N3+ and a molecular weight of 228.32 g/mol. Its IUPAC name is N-butyl-N-pyridin-1-ium-1-ylpyridin-2-amine.

Molecular Properties

Compound NameN-butyl-N-pyridin-1-ium-1-ylpyridin-2-amine
PubChem CID15469998
Molecular FormulaC14H18N3+
Molecular Weight228.32 g/mol
Exact Mass228.15
IUPAC NameN-butyl-N-pyridin-1-ium-1-ylpyridin-2-amine
SMILESCCCCN(c1ccccn1)[n+]1ccccc1
InChIInChI=1S/C14H18N3/c1-2-3-13-17(14-9-5-6-10-15-14)16-11-7-4-8-12-16/h4-12H,2-3,13H2,1H3/q+1
InChIKeyUMGZKSKBIWNSII-UHFFFAOYSA-N
XLogP2.44
TPSA20.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-butyl-N-propylpyridin-2-amine
CID 138339518
N-methyl-N-propylpyridin-2-amine;hydrochloride
CID 69422308
1-butyl-1-(2-pyridin-2-ylethyl)hydrazine
CID 89336624
N-ethyl-N-methylpyridin-2-amine;hydrochloride
CID 175013921
4-[methyl(pyridin-2-yl)amino]butanenitrile
CID 115231630
N-methyl-N-pyridin-2-ylpyridin-2-amine
CID 14365053
N-methyl-N-(4-phenylbutyl)pyridin-2-amine
CID 102464733
3-[methyl(pyridin-2-yl)amino]propan-1-ol
CID 57466357
1-dodecylpyridin-1-ium;2-hexadecylpyridine
CID 175400834
N-ethyl-1-pyridin-2-ylhexan-1-amine
CID 62600130
4-[methyl(pyridin-2-yl)amino]butan-1-ol
CID 115217548
N'-methyl-N'-pyridin-2-ylpropane-1,3-diamine;dihydrochloride
CID 134690924

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-pyridin-1-ium-1-ylpyridin-2-amine?
The IUPAC name of N-butyl-N-pyridin-1-ium-1-ylpyridin-2-amine (CID 15469998) is N-butyl-N-pyridin-1-ium-1-ylpyridin-2-amine.
What is the SMILES notation for N-butyl-N-pyridin-1-ium-1-ylpyridin-2-amine?
The canonical SMILES for N-butyl-N-pyridin-1-ium-1-ylpyridin-2-amine is CCCCN(c1ccccn1)[n+]1ccccc1.
What is the InChIKey of N-butyl-N-pyridin-1-ium-1-ylpyridin-2-amine?
The InChIKey is UMGZKSKBIWNSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N3/c1-2-3-13-17(14-9-5-6-10-15-14)16-11-7-4-8-12-16/h4-12H,2-3,13H2,1H3/q+1.
What are the key properties of N-butyl-N-pyridin-1-ium-1-ylpyridin-2-amine?
N-butyl-N-pyridin-1-ium-1-ylpyridin-2-amine has a molecular weight of 228.32 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-pyridin-1-ium-1-ylpyridin-2-amine is sourced from PubChem (CID 15469998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).