2-(aminomethyl)-3-methyl-1-(4-methyl-3-pyridinyl)butan-1-one

C12H18N2O — CID 116574061

IUPAC2-(aminomethyl)-3-methyl-1-(4-methyl-3-pyridinyl)butan-1-one
SMILESCc1ccncc1C(=O)C(CN)C(C)C
InChIInChI=1S/C12H18N2O/c1-8(2)10(6-13)12(15)11-7-14-5-4-9(11)3/h4-5,7-8,10H,6,13H2,1-3H3
InChIKeyOFITXZIQPIJRHO-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.80
Rot. Bonds4

About 2-(aminomethyl)-3-methyl-1-(4-methyl-3-pyridinyl)butan-1-one

2-(aminomethyl)-3-methyl-1-(4-methyl-3-pyridinyl)butan-1-one (PubChem CID 116574061) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 2-(aminomethyl)-3-methyl-1-(4-methyl-3-pyridinyl)butan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-3-methyl-1-(4-methyl-3-pyridinyl)butan-1-one
PubChem CID116574061
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name2-(aminomethyl)-3-methyl-1-(4-methyl-3-pyridinyl)butan-1-one
SMILESCc1ccncc1C(=O)C(CN)C(C)C
InChIInChI=1S/C12H18N2O/c1-8(2)10(6-13)12(15)11-7-14-5-4-9(11)3/h4-5,7-8,10H,6,13H2,1-3H3
InChIKeyOFITXZIQPIJRHO-UHFFFAOYSA-N
XLogP1.80
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-3-methyl-1-(4-methyl-3-pyridinyl)butan-1-one
CID 116596719
2-hydroxy-1-(4-methyl-3-pyridinyl)pentan-1-one
CID 103453788
2-(aminomethyl)-1-(2-amino-5-methyl-3-pyridinyl)-3-methylbutan-1-one
CID 116574050
4-methylpyridine-3-carbonyl chloride
CID 22386188
2-(aminomethyl)-2-ethyl-1-(4-methyl-3-pyridinyl)butan-1-one
CID 116603939
2-bromo-1-(4-methyl-3-pyridinyl)ethanone;hydrochloride
CID 86636889
3-(aminomethyl)-4-methyl-1-pyridin-3-ylpentan-2-one
CID 116573963
methyl 4-methylpyridine-3-carboxylate
CID 10877301
3-(ethylamino)-1-(4-methyl-3-pyridinyl)butan-1-one
CID 116566853
2-cyclopropyl-2-methoxy-1-(4-methyl-3-pyridinyl)ethanone
CID 116709093
2-(dimethylamino)-1-(4-methyl-3-pyridinyl)ethanone
CID 79078017
N-[1-(dimethylamino)ethyl]-N,4-dimethylpyridine-3-carboxamide
CID 139373654

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-methyl-1-(4-methyl-3-pyridinyl)butan-1-one?
The IUPAC name of 2-(aminomethyl)-3-methyl-1-(4-methyl-3-pyridinyl)butan-1-one (CID 116574061) is 2-(aminomethyl)-3-methyl-1-(4-methyl-3-pyridinyl)butan-1-one.
What is the SMILES notation for 2-(aminomethyl)-3-methyl-1-(4-methyl-3-pyridinyl)butan-1-one?
The canonical SMILES for 2-(aminomethyl)-3-methyl-1-(4-methyl-3-pyridinyl)butan-1-one is Cc1ccncc1C(=O)C(CN)C(C)C.
What is the InChIKey of 2-(aminomethyl)-3-methyl-1-(4-methyl-3-pyridinyl)butan-1-one?
The InChIKey is OFITXZIQPIJRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-8(2)10(6-13)12(15)11-7-14-5-4-9(11)3/h4-5,7-8,10H,6,13H2,1-3H3.
What are the key properties of 2-(aminomethyl)-3-methyl-1-(4-methyl-3-pyridinyl)butan-1-one?
2-(aminomethyl)-3-methyl-1-(4-methyl-3-pyridinyl)butan-1-one has a molecular weight of 206.29 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-methyl-1-(4-methyl-3-pyridinyl)butan-1-one is sourced from PubChem (CID 116574061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).