2-(aminomethyl)-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylbutan-1-one

C13H27N3O — CID 113270081

IUPAC2-(aminomethyl)-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)(CN)C(=O)N1CCCC1CN(C)C
InChIInChI=1S/C13H27N3O/c1-5-13(2,10-14)12(17)16-8-6-7-11(16)9-15(3)4/h11H,5-10,14H2,1-4H3
InChIKeyNTQMBSXMCLQMEP-UHFFFAOYSA-N
MW241.38 g/mol
LogP0.91
Rot. Bonds5

About 2-(aminomethyl)-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylbutan-1-one

2-(aminomethyl)-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylbutan-1-one (PubChem CID 113270081) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 2-(aminomethyl)-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylbutan-1-one
PubChem CID113270081
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name2-(aminomethyl)-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylbutan-1-one
SMILESCCC(C)(CN)C(=O)N1CCCC1CN(C)C
InChIInChI=1S/C13H27N3O/c1-5-13(2,10-14)12(17)16-8-6-7-11(16)9-15(3)4/h11H,5-10,14H2,1-4H3
InChIKeyNTQMBSXMCLQMEP-UHFFFAOYSA-N
XLogP0.91
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylbutan-1-one
CID 107217992
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one
CID 63090742
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-oxoacetic acid
CID 62888059
1-[2-(aminomethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one
CID 63755069
2-[(dimethylamino)methyl]pyrrolidine-1-carbohydrazide
CID 62887688
2-(aminomethyl)-1-(4-ethylazepan-1-yl)-2-methylbutan-1-one
CID 114290751
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methyl-2-piperidin-3-ylpropan-1-one
CID 83199895
2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-2-methylpropanoic acid
CID 55128241
7-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]heptan-1-one
CID 62889816
2-(aminomethyl)-1-(2,4-dimethylpiperidin-1-yl)-2-methylbutan-1-one
CID 114290621
2-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]-2-ethylbutan-1-amine
CID 62889896
(2-aminocyclopentyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 64824655

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylbutan-1-one?
The IUPAC name of 2-(aminomethyl)-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylbutan-1-one (CID 113270081) is 2-(aminomethyl)-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylbutan-1-one is CCC(C)(CN)C(=O)N1CCCC1CN(C)C.
What is the InChIKey of 2-(aminomethyl)-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylbutan-1-one?
The InChIKey is NTQMBSXMCLQMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-5-13(2,10-14)12(17)16-8-6-7-11(16)9-15(3)4/h11H,5-10,14H2,1-4H3.
What are the key properties of 2-(aminomethyl)-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylbutan-1-one?
2-(aminomethyl)-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylbutan-1-one has a molecular weight of 241.38 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 113270081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).