1-[3-(aminomethyl)pyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one

C12H24N2O — CID 119484473

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
SMILESCC(C(=O)N1CCC(CN)C1)C(C)(C)C
InChIInChI=1S/C12H24N2O/c1-9(12(2,3)4)11(15)14-6-5-10(7-13)8-14/h9-10H,5-8,13H2,1-4H3
InChIKeyXLLBLNCUSPWKJY-UHFFFAOYSA-N
MW212.34 g/mol
LogP1.48
Rot. Bonds2

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one

1-[3-(aminomethyl)pyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one (PubChem CID 119484473) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
PubChem CID119484473
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
SMILESCC(C(=O)N1CCC(CN)C1)C(C)(C)C
InChIInChI=1S/C12H24N2O/c1-9(12(2,3)4)11(15)14-6-5-10(7-13)8-14/h9-10H,5-8,13H2,1-4H3
InChIKeyXLLBLNCUSPWKJY-UHFFFAOYSA-N
XLogP1.48
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[3-(aminomethyl)pyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-[3-(aminomethyl)pyrrolidin-1-yl]propan-1-one
CID 131134494
1-(4-aminopiperidin-1-yl)-2,3,3-trimethylbutan-1-one
CID 119374050
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride
CID 119483391
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 131007907
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-methylsulfanylpropan-1-one;hydrochloride
CID 119484101
1-[3-(aminomethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 71751710
2,3,3-trimethyl-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 119543962
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-cyclohexyl-2-methylpropan-1-one;hydrochloride
CID 119485730
1-[4-(aminomethyl)piperidin-1-yl]-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride
CID 119423303
1-[4-(aminomethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 42562155
(2S)-2-amino-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 129393084
3-(aminomethyl)pyrrolidine-1-carboxylic acid
CID 18470958

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one (CID 119484473) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one is CC(C(=O)N1CCC(CN)C1)C(C)(C)C.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one?
The InChIKey is XLLBLNCUSPWKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O/c1-9(12(2,3)4)11(15)14-6-5-10(7-13)8-14/h9-10H,5-8,13H2,1-4H3.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one has a molecular weight of 212.34 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one is sourced from PubChem (CID 119484473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).