2-(1-amino-3-propoxypyridin-1-ium-2-yl)acetonitrile

C10H14N3O+ — CID 171559913

IUPAC2-(1-amino-3-propoxypyridin-1-ium-2-yl)acetonitrile
SMILESCCCOc1ccc[n+](N)c1CC#N
InChIInChI=1S/C10H14N3O/c1-2-8-14-10-4-3-7-13(12)9(10)5-6-11/h3-4,7H,2,5,8,12H2,1H3/q+1
InChIKeyQJFZPMGPHMCYIB-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.54
Rot. Bonds4

About 2-(1-amino-3-propoxypyridin-1-ium-2-yl)acetonitrile

2-(1-amino-3-propoxypyridin-1-ium-2-yl)acetonitrile (PubChem CID 171559913) has the molecular formula C10H14N3O+ and a molecular weight of 192.24 g/mol. Its IUPAC name is 2-(1-amino-3-propoxypyridin-1-ium-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-amino-3-propoxypyridin-1-ium-2-yl)acetonitrile
PubChem CID171559913
Molecular FormulaC10H14N3O+
Molecular Weight192.24 g/mol
Exact Mass192.11
IUPAC Name2-(1-amino-3-propoxypyridin-1-ium-2-yl)acetonitrile
SMILESCCCOc1ccc[n+](N)c1CC#N
InChIInChI=1S/C10H14N3O/c1-2-8-14-10-4-3-7-13(12)9(10)5-6-11/h3-4,7H,2,5,8,12H2,1H3/q+1
InChIKeyQJFZPMGPHMCYIB-UHFFFAOYSA-N
XLogP0.54
TPSA62.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(cyanomethyl)-4,5-dipropoxyphenyl]acetonitrile
CID 102359045
2-(2-pentoxyphenyl)acetonitrile
CID 19869712
1-(chloromethoxy)-2-propoxybenzene
CID 79530194
2-bromo-3-propoxybenzonitrile
CID 172915392
propyl 4-(cyanomethyl)-2-propoxybenzoate
CID 21261905
2-methyl-3-propoxyaniline
CID 23134606
1-bromo-2,3-dipropoxybenzene
CID 91157628
3-(2-ethoxyphenoxy)propanenitrile
CID 2345484
4-(2-propoxyphenoxy)butan-2-amine
CID 43118980
potassium 2-propoxyphenolate
CID 23686802
1-(3-bromopropoxy)-2-propoxybenzene
CID 43135429
2-[3-[2-(3-propoxyphenyl)ethyl]phenyl]acetonitrile
CID 141318106

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-3-propoxypyridin-1-ium-2-yl)acetonitrile?
The IUPAC name of 2-(1-amino-3-propoxypyridin-1-ium-2-yl)acetonitrile (CID 171559913) is 2-(1-amino-3-propoxypyridin-1-ium-2-yl)acetonitrile.
What is the SMILES notation for 2-(1-amino-3-propoxypyridin-1-ium-2-yl)acetonitrile?
The canonical SMILES for 2-(1-amino-3-propoxypyridin-1-ium-2-yl)acetonitrile is CCCOc1ccc[n+](N)c1CC#N.
What is the InChIKey of 2-(1-amino-3-propoxypyridin-1-ium-2-yl)acetonitrile?
The InChIKey is QJFZPMGPHMCYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N3O/c1-2-8-14-10-4-3-7-13(12)9(10)5-6-11/h3-4,7H,2,5,8,12H2,1H3/q+1.
What are the key properties of 2-(1-amino-3-propoxypyridin-1-ium-2-yl)acetonitrile?
2-(1-amino-3-propoxypyridin-1-ium-2-yl)acetonitrile has a molecular weight of 192.24 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-3-propoxypyridin-1-ium-2-yl)acetonitrile is sourced from PubChem (CID 171559913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).