N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]propan-2-amine

C11H19N2+ — CID 167371032

IUPACN-[2-(3-methylpyridin-1-ium-1-yl)ethyl]propan-2-amine
SMILESCc1ccc[n+](CCNC(C)C)c1
InChIInChI=1S/C11H19N2/c1-10(2)12-6-8-13-7-4-5-11(3)9-13/h4-5,7,9-10,12H,6,8H2,1-3H3/q+1
InChIKeyIKRJSRDSLXLKHF-UHFFFAOYSA-N
MW179.29 g/mol
LogP1.28
Rot. Bonds4

About N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]propan-2-amine

N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]propan-2-amine (PubChem CID 167371032) has the molecular formula C11H19N2+ and a molecular weight of 179.29 g/mol. Its IUPAC name is N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-(3-methylpyridin-1-ium-1-yl)ethyl]propan-2-amine
PubChem CID167371032
Molecular FormulaC11H19N2+
Molecular Weight179.29 g/mol
Exact Mass179.15
IUPAC NameN-[2-(3-methylpyridin-1-ium-1-yl)ethyl]propan-2-amine
SMILESCc1ccc[n+](CCNC(C)C)c1
InChIInChI=1S/C11H19N2/c1-10(2)12-6-8-13-7-4-5-11(3)9-13/h4-5,7,9-10,12H,6,8H2,1-3H3/q+1
InChIKeyIKRJSRDSLXLKHF-UHFFFAOYSA-N
XLogP1.28
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-methylpyridin-1-ium chloride
CID 19876500
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium
CID 24742090
1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide
CID 172850562
ethane;2-methyl-N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]prop-2-enamide
CID 156729891
3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dibromide
CID 72720592
1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide
CID 25241724
1-[2-(2-hexoxyethoxy)ethyl]-3-methylpyridin-1-ium
CID 24781977
1,4-bis(4-bromobutyl)benzene;3-methyl-1-[4-[4-[4-(3-methylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium
CID 162166824
bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane
CID 141205317
N-[2-(3-methylphenyl)ethyl]propan-2-amine
CID 62315169
3-methyl-1-(2-methylpropyl)pyridin-1-ium;trifluoromethanesulfonate
CID 88849197

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]propan-2-amine?
The IUPAC name of N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]propan-2-amine (CID 167371032) is N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]propan-2-amine.
What is the SMILES notation for N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]propan-2-amine?
The canonical SMILES for N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]propan-2-amine is Cc1ccc[n+](CCNC(C)C)c1.
What is the InChIKey of N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]propan-2-amine?
The InChIKey is IKRJSRDSLXLKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2/c1-10(2)12-6-8-13-7-4-5-11(3)9-13/h4-5,7,9-10,12H,6,8H2,1-3H3/q+1.
What are the key properties of N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]propan-2-amine?
N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]propan-2-amine has a molecular weight of 179.29 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]propan-2-amine is sourced from PubChem (CID 167371032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).