1-[2-(aminomethyl)-4-pyridinyl]-2-methylprop-2-en-1-one

C10H12N2O — CID 116601826

IUPAC1-[2-(aminomethyl)-4-pyridinyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccnc(CN)c1
InChIInChI=1S/C10H12N2O/c1-7(2)10(13)8-3-4-12-9(5-8)6-11/h3-5H,1,6,11H2,2H3
InChIKeyCHGKUTYSINRARX-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.30
Rot. Bonds3

About 1-[2-(aminomethyl)-4-pyridinyl]-2-methylprop-2-en-1-one

1-[2-(aminomethyl)-4-pyridinyl]-2-methylprop-2-en-1-one (PubChem CID 116601826) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-4-pyridinyl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-4-pyridinyl]-2-methylprop-2-en-1-one
PubChem CID116601826
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name1-[2-(aminomethyl)-4-pyridinyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccnc(CN)c1
InChIInChI=1S/C10H12N2O/c1-7(2)10(13)8-3-4-12-9(5-8)6-11/h3-5H,1,6,11H2,2H3
InChIKeyCHGKUTYSINRARX-UHFFFAOYSA-N
XLogP1.30
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)pyridine-4-carboxamide;hydrochloride
CID 135395084
1-[2-(aminomethyl)-4-pyridinyl]-2-methoxyethanone
CID 116601798
tert-butyl 2-(aminomethyl)pyridine-4-carboxylate
CID 114325005
[2-(aminomethyl)-4-pyridinyl]-(1-methylimidazol-2-yl)methanone
CID 116601746
2-(aminomethyl)-N-methoxy-N-methylpyridine-4-carboxamide
CID 114326324
2-(aminomethyl)-N,N-dipropylpyridine-4-carboxamide
CID 113277709
2-(aminomethyl)-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
CID 114325556
N-(2-aminoethyl)-2-(aminomethyl)pyridine-4-carboxamide
CID 114326296
[2-(aminomethyl)-4-pyridinyl]-pyrimidin-5-ylmethanone
CID 116601786
2-(aminomethyl)-N-methyl-N-[(4-methylphenyl)methyl]pyridine-4-carboxamide
CID 114325571
1-[2-(aminomethyl)-4-pyridinyl]-2-propoxyethanone
CID 116601901
1-[2-(aminomethyl)-4-pyridinyl]hex-4-yn-1-one
CID 116602000

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-4-pyridinyl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[2-(aminomethyl)-4-pyridinyl]-2-methylprop-2-en-1-one (CID 116601826) is 1-[2-(aminomethyl)-4-pyridinyl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)-4-pyridinyl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[2-(aminomethyl)-4-pyridinyl]-2-methylprop-2-en-1-one is C=C(C)C(=O)c1ccnc(CN)c1.
What is the InChIKey of 1-[2-(aminomethyl)-4-pyridinyl]-2-methylprop-2-en-1-one?
The InChIKey is CHGKUTYSINRARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-7(2)10(13)8-3-4-12-9(5-8)6-11/h3-5H,1,6,11H2,2H3.
What are the key properties of 1-[2-(aminomethyl)-4-pyridinyl]-2-methylprop-2-en-1-one?
1-[2-(aminomethyl)-4-pyridinyl]-2-methylprop-2-en-1-one has a molecular weight of 176.22 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-4-pyridinyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 116601826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).