1-amino-1-[3-(hydroxymethyl)-4-pyridinyl]propan-2-one

C9H12N2O2 — CID 130039547

IUPAC1-amino-1-[3-(hydroxymethyl)-4-pyridinyl]propan-2-one
SMILESCC(=O)C(N)c1ccncc1CO
InChIInChI=1S/C9H12N2O2/c1-6(13)9(10)8-2-3-11-4-7(8)5-12/h2-4,9,12H,5,10H2,1H3
InChIKeyFOWDEBKLUMPNFB-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.16
Rot. Bonds3

About 1-amino-1-[3-(hydroxymethyl)-4-pyridinyl]propan-2-one

1-amino-1-[3-(hydroxymethyl)-4-pyridinyl]propan-2-one (PubChem CID 130039547) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-amino-1-[3-(hydroxymethyl)-4-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-amino-1-[3-(hydroxymethyl)-4-pyridinyl]propan-2-one
PubChem CID130039547
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name1-amino-1-[3-(hydroxymethyl)-4-pyridinyl]propan-2-one
SMILESCC(=O)C(N)c1ccncc1CO
InChIInChI=1S/C9H12N2O2/c1-6(13)9(10)8-2-3-11-4-7(8)5-12/h2-4,9,12H,5,10H2,1H3
InChIKeyFOWDEBKLUMPNFB-UHFFFAOYSA-N
XLogP0.16
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(hydroxymethyl)pyridine-4-carboxylic acid
CID 12758257
ethane;(4-ethyl-3-pyridinyl)methanol;propane
CID 142370025
2-(4-propan-2-yl-3-pyridinyl)acetic acid
CID 82409628
[3-(hydroxymethyl)-4-pyridinyl]-phenylmethanol
CID 59205218
1-(3-ethyl-4-pyridinyl)ethanone
CID 14863277
[4-(bromomethyl)-3-pyridinyl]methanol
CID 139484815
2-amino-2-(3-hydroxy-4-pyridinyl)acetic acid
CID 55293514
3-(3-ethyl-4-pyridinyl)pentane-1,5-diol
CID 26793167
ethyl 2-amino-2-(3-bromo-4-pyridinyl)acetate
CID 121230185
2-amino-2-(3-ethoxy-4-pyridinyl)acetic acid
CID 83879712
4-[(1S)-1-amino-2-hydroxyethyl]pyridine-3-carboxylic acid
CID 55264048
methyl 3-[(1S)-1-aminoethyl]pyridine-4-carboxylate
CID 130847866

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[3-(hydroxymethyl)-4-pyridinyl]propan-2-one?
The IUPAC name of 1-amino-1-[3-(hydroxymethyl)-4-pyridinyl]propan-2-one (CID 130039547) is 1-amino-1-[3-(hydroxymethyl)-4-pyridinyl]propan-2-one.
What is the SMILES notation for 1-amino-1-[3-(hydroxymethyl)-4-pyridinyl]propan-2-one?
The canonical SMILES for 1-amino-1-[3-(hydroxymethyl)-4-pyridinyl]propan-2-one is CC(=O)C(N)c1ccncc1CO.
What is the InChIKey of 1-amino-1-[3-(hydroxymethyl)-4-pyridinyl]propan-2-one?
The InChIKey is FOWDEBKLUMPNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-6(13)9(10)8-2-3-11-4-7(8)5-12/h2-4,9,12H,5,10H2,1H3.
What are the key properties of 1-amino-1-[3-(hydroxymethyl)-4-pyridinyl]propan-2-one?
1-amino-1-[3-(hydroxymethyl)-4-pyridinyl]propan-2-one has a molecular weight of 180.21 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[3-(hydroxymethyl)-4-pyridinyl]propan-2-one is sourced from PubChem (CID 130039547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).