N-benzyl-N-methyl-1-oxidopyridin-1-ium-4-amine

C13H14N2O — CID 67006779

IUPACN-benzyl-N-methyl-1-oxidopyridin-1-ium-4-amine
SMILESCN(Cc1ccccc1)c1cc[n+]([O-])cc1
InChIInChI=1S/C13H14N2O/c1-14(11-12-5-3-2-4-6-12)13-7-9-15(16)10-8-13/h2-10H,11H2,1H3
InChIKeyCVKSDVVVUCWHAY-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.96
Rot. Bonds3

About N-benzyl-N-methyl-1-oxidopyridin-1-ium-4-amine

N-benzyl-N-methyl-1-oxidopyridin-1-ium-4-amine (PubChem CID 67006779) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is N-benzyl-N-methyl-1-oxidopyridin-1-ium-4-amine.

Molecular Properties

Compound NameN-benzyl-N-methyl-1-oxidopyridin-1-ium-4-amine
PubChem CID67006779
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC NameN-benzyl-N-methyl-1-oxidopyridin-1-ium-4-amine
SMILESCN(Cc1ccccc1)c1cc[n+]([O-])cc1
InChIInChI=1S/C13H14N2O/c1-14(11-12-5-3-2-4-6-12)13-7-9-15(16)10-8-13/h2-10H,11H2,1H3
InChIKeyCVKSDVVVUCWHAY-UHFFFAOYSA-N
XLogP1.96
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 23459365
aniline;N-benzyl-N-methylaniline
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CID 99811191
N-benzyl-N-methyl-4-pyridin-4-ylaniline
CID 23466191
N-benzyl-4-(ethylaminomethyl)-N-methylaniline
CID 43280663
3-[4-[benzyl(methyl)amino]phenyl]propan-1-ol
CID 95464250
4-[[4-[benzyl(methyl)amino]phenyl]diazenyl]aniline
CID 149144793
3-[4-[benzyl(methyl)amino]phenyl]propanoic acid
CID 82305598
N-benzyl-4-[(2,3-dimethyl-1H-1,2,4-triazol-2-ium-5-yl)diazenyl]-N-methylaniline
CID 135966530
N,N-dimethyl-1-phenylmethanamine;hydrobromide
CID 71398520
benzene;N,N-dimethyl-1-phenylmethanamine;ethane
CID 90785154
N,N-dimethyl-1-phenylmethanamine;phosphane
CID 174524909

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-1-oxidopyridin-1-ium-4-amine?
The IUPAC name of N-benzyl-N-methyl-1-oxidopyridin-1-ium-4-amine (CID 67006779) is N-benzyl-N-methyl-1-oxidopyridin-1-ium-4-amine.
What is the SMILES notation for N-benzyl-N-methyl-1-oxidopyridin-1-ium-4-amine?
The canonical SMILES for N-benzyl-N-methyl-1-oxidopyridin-1-ium-4-amine is CN(Cc1ccccc1)c1cc[n+]([O-])cc1.
What is the InChIKey of N-benzyl-N-methyl-1-oxidopyridin-1-ium-4-amine?
The InChIKey is CVKSDVVVUCWHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-14(11-12-5-3-2-4-6-12)13-7-9-15(16)10-8-13/h2-10H,11H2,1H3.
What are the key properties of N-benzyl-N-methyl-1-oxidopyridin-1-ium-4-amine?
N-benzyl-N-methyl-1-oxidopyridin-1-ium-4-amine has a molecular weight of 214.27 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-1-oxidopyridin-1-ium-4-amine is sourced from PubChem (CID 67006779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).