2-(aminomethyl)-1-(2-amino-5-methyl-3-pyridinyl)-2-methylbutan-1-one

C12H19N3O — CID 116611000

IUPAC2-(aminomethyl)-1-(2-amino-5-methyl-3-pyridinyl)-2-methylbutan-1-one
SMILESCCC(C)(CN)C(=O)c1cc(C)cnc1N
InChIInChI=1S/C12H19N3O/c1-4-12(3,7-13)10(16)9-5-8(2)6-15-11(9)14/h5-6H,4,7,13H2,1-3H3,(H2,14,15)
InChIKeyKJNPTYDMNFCBEB-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.53
Rot. Bonds4

About 2-(aminomethyl)-1-(2-amino-5-methyl-3-pyridinyl)-2-methylbutan-1-one

2-(aminomethyl)-1-(2-amino-5-methyl-3-pyridinyl)-2-methylbutan-1-one (PubChem CID 116611000) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(2-amino-5-methyl-3-pyridinyl)-2-methylbutan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(2-amino-5-methyl-3-pyridinyl)-2-methylbutan-1-one
PubChem CID116611000
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2-(aminomethyl)-1-(2-amino-5-methyl-3-pyridinyl)-2-methylbutan-1-one
SMILESCCC(C)(CN)C(=O)c1cc(C)cnc1N
InChIInChI=1S/C12H19N3O/c1-4-12(3,7-13)10(16)9-5-8(2)6-15-11(9)14/h5-6H,4,7,13H2,1-3H3,(H2,14,15)
InChIKeyKJNPTYDMNFCBEB-UHFFFAOYSA-N
XLogP1.53
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-2-methyl-1-(5-methyl-3-pyridinyl)butan-1-one
CID 116610906
1-(2-amino-5-methyl-3-pyridinyl)-2-hydroxy-3,3-dimethylbutan-1-one
CID 103456303
2-(aminomethyl)-1-(4-amino-3-pyridinyl)-2-methylbutan-1-one
CID 116610776
2-(aminomethyl)-1-(2-amino-5-methyl-3-pyridinyl)-3-methylbutan-1-one
CID 116574050
1-(2-amino-5-methyl-3-pyridinyl)-2-ethylsulfanylethanone
CID 65130731
1-(2-amino-5-methyl-3-pyridinyl)-2-methoxy-3,3-dimethylbutan-1-one
CID 116709569
4-amino-1-(2-amino-5-methyl-3-pyridinyl)-3-methylbutan-1-one
CID 116596708
2-(2-aminoethoxy)-1-(2-amino-5-methyl-3-pyridinyl)ethanone
CID 116591054
1-(2-amino-5-chloro-3-pyridinyl)-2-(dimethylamino)-2-methylbutan-1-one
CID 79062827
[1-(aminomethyl)cyclohexyl]-(2-amino-5-methyl-3-pyridinyl)methanone
CID 116600748
1-(2-amino-5-methyl-3-pyridinyl)-2-anilinoethanone
CID 116555449
3-amino-1-(2-amino-5-methyl-3-pyridinyl)-2-phenylpropan-1-one
CID 116567110

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(2-amino-5-methyl-3-pyridinyl)-2-methylbutan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(2-amino-5-methyl-3-pyridinyl)-2-methylbutan-1-one (CID 116611000) is 2-(aminomethyl)-1-(2-amino-5-methyl-3-pyridinyl)-2-methylbutan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(2-amino-5-methyl-3-pyridinyl)-2-methylbutan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(2-amino-5-methyl-3-pyridinyl)-2-methylbutan-1-one is CCC(C)(CN)C(=O)c1cc(C)cnc1N.
What is the InChIKey of 2-(aminomethyl)-1-(2-amino-5-methyl-3-pyridinyl)-2-methylbutan-1-one?
The InChIKey is KJNPTYDMNFCBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-4-12(3,7-13)10(16)9-5-8(2)6-15-11(9)14/h5-6H,4,7,13H2,1-3H3,(H2,14,15).
What are the key properties of 2-(aminomethyl)-1-(2-amino-5-methyl-3-pyridinyl)-2-methylbutan-1-one?
2-(aminomethyl)-1-(2-amino-5-methyl-3-pyridinyl)-2-methylbutan-1-one has a molecular weight of 221.30 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(2-amino-5-methyl-3-pyridinyl)-2-methylbutan-1-one is sourced from PubChem (CID 116611000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).