1-(1-oxidopyridin-1-ium-4-yl)propan-2-amine

C8H12N2O — CID 55254343

IUPAC1-(1-oxidopyridin-1-ium-4-yl)propan-2-amine
SMILESCC(N)Cc1cc[n+]([O-])cc1
InChIInChI=1S/C8H12N2O/c1-7(9)6-8-2-4-10(11)5-3-8/h2-5,7H,6,9H2,1H3
InChIKeyXFKIWNRHUQIIMF-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.21
Rot. Bonds2

About 1-(1-oxidopyridin-1-ium-4-yl)propan-2-amine

1-(1-oxidopyridin-1-ium-4-yl)propan-2-amine (PubChem CID 55254343) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 1-(1-oxidopyridin-1-ium-4-yl)propan-2-amine.

Molecular Properties

Compound Name1-(1-oxidopyridin-1-ium-4-yl)propan-2-amine
PubChem CID55254343
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name1-(1-oxidopyridin-1-ium-4-yl)propan-2-amine
SMILESCC(N)Cc1cc[n+]([O-])cc1
InChIInChI=1S/C8H12N2O/c1-7(9)6-8-2-4-10(11)5-3-8/h2-5,7H,6,9H2,1H3
InChIKeyXFKIWNRHUQIIMF-UHFFFAOYSA-N
XLogP0.21
TPSA52.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.21
H-Bond Donors ≤ 51
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

λ2-plumbane;1-phenylpropan-2-amine
CID 174896483
azane;1-phenylpropan-2-amine
CID 67350534
potassium;1-phenylpropan-2-amine;iodide
CID 70390373
1-(4-chlorophenyl)propan-2-amine
CID 3127
(2R)-1-(4-methylsulfonylphenyl)propan-2-amine
CID 12006738
4-(2-aminopropyl)phenol;dihydrobromide
CID 23615767
4-[(2S)-2-aminopropyl]phenol;methanol
CID 142971966
4-[(2S)-2-aminopropyl]phenol;hydrochloride
CID 90673532
1-[4-(dichloromethyl)phenyl]propan-2-amine
CID 67566603
1-(4-trimethylsilylphenyl)propan-2-amine
CID 130016681
[4-(2-aminopropyl)phenyl]methanediol
CID 77321990
1-[4-(1,3-difluoropropan-2-yl)phenyl]propan-2-amine
CID 83886053

Frequently Asked Questions

What is the IUPAC name of 1-(1-oxidopyridin-1-ium-4-yl)propan-2-amine?
The IUPAC name of 1-(1-oxidopyridin-1-ium-4-yl)propan-2-amine (CID 55254343) is 1-(1-oxidopyridin-1-ium-4-yl)propan-2-amine.
What is the SMILES notation for 1-(1-oxidopyridin-1-ium-4-yl)propan-2-amine?
The canonical SMILES for 1-(1-oxidopyridin-1-ium-4-yl)propan-2-amine is CC(N)Cc1cc[n+]([O-])cc1.
What is the InChIKey of 1-(1-oxidopyridin-1-ium-4-yl)propan-2-amine?
The InChIKey is XFKIWNRHUQIIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-7(9)6-8-2-4-10(11)5-3-8/h2-5,7H,6,9H2,1H3.
What are the key properties of 1-(1-oxidopyridin-1-ium-4-yl)propan-2-amine?
1-(1-oxidopyridin-1-ium-4-yl)propan-2-amine has a molecular weight of 152.20 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxidopyridin-1-ium-4-yl)propan-2-amine is sourced from PubChem (CID 55254343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).