3-(aminomethyl)-4-pyridin-3-ylbutan-2-one

C10H14N2O — CID 86775823

IUPAC3-(aminomethyl)-4-pyridin-3-ylbutan-2-one
SMILESCC(=O)C(CN)Cc1cccnc1
InChIInChI=1S/C10H14N2O/c1-8(13)10(6-11)5-9-3-2-4-12-7-9/h2-4,7,10H,5-6,11H2,1H3
InChIKeyNVNHWETXHVDHJZ-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.79
Rot. Bonds4

About 3-(aminomethyl)-4-pyridin-3-ylbutan-2-one

3-(aminomethyl)-4-pyridin-3-ylbutan-2-one (PubChem CID 86775823) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is 3-(aminomethyl)-4-pyridin-3-ylbutan-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-pyridin-3-ylbutan-2-one
PubChem CID86775823
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name3-(aminomethyl)-4-pyridin-3-ylbutan-2-one
SMILESCC(=O)C(CN)Cc1cccnc1
InChIInChI=1S/C10H14N2O/c1-8(13)10(6-11)5-9-3-2-4-12-7-9/h2-4,7,10H,5-6,11H2,1H3
InChIKeyNVNHWETXHVDHJZ-UHFFFAOYSA-N
XLogP0.79
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

iron(3+);tris(3-(pyridin-3-ylmethyl)pentane-2,4-dione)
CID 159970189
3-(methylamino)-4-pyridin-3-ylbutan-2-one
CID 22974289
1-amino-3-pyridin-3-ylpropan-2-ol
CID 56924494
2-amino-N-ethyl-3-pyridin-3-ylpropanamide
CID 129276971
methyl 2-(pyridin-3-ylmethyl)pentanoate
CID 174237588
2-[(2-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid
CID 79418162
2-methoxyethyl (2R)-2-amino-3-pyridin-3-ylpropanoate
CID 142428515
2-[(3-methylphenyl)methyl]-3-pyridin-3-ylpropanoic acid
CID 79418956
3-(2,2-dimethoxyethyl)pyridine
CID 118705230
3-[(4-acetylphenyl)methyl]-4-aminobutan-2-one
CID 70492292
2-methyl-1-pyridin-3-ylpentan-3-one
CID 57063498
2-(pyridin-3-ylmethyl)decanoic acid
CID 139906177

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-pyridin-3-ylbutan-2-one?
The IUPAC name of 3-(aminomethyl)-4-pyridin-3-ylbutan-2-one (CID 86775823) is 3-(aminomethyl)-4-pyridin-3-ylbutan-2-one.
What is the SMILES notation for 3-(aminomethyl)-4-pyridin-3-ylbutan-2-one?
The canonical SMILES for 3-(aminomethyl)-4-pyridin-3-ylbutan-2-one is CC(=O)C(CN)Cc1cccnc1.
What is the InChIKey of 3-(aminomethyl)-4-pyridin-3-ylbutan-2-one?
The InChIKey is NVNHWETXHVDHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-8(13)10(6-11)5-9-3-2-4-12-7-9/h2-4,7,10H,5-6,11H2,1H3.
What are the key properties of 3-(aminomethyl)-4-pyridin-3-ylbutan-2-one?
3-(aminomethyl)-4-pyridin-3-ylbutan-2-one has a molecular weight of 178.24 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-pyridin-3-ylbutan-2-one is sourced from PubChem (CID 86775823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).