2-[(4-amino-3,3-dimethylbutyl)-methylamino]-1-pyrrolidin-1-ylethanone

C13H27N3O — CID 65247152

IUPAC2-[(4-amino-3,3-dimethylbutyl)-methylamino]-1-pyrrolidin-1-ylethanone
SMILESCN(CCC(C)(C)CN)CC(=O)N1CCCC1
InChIInChI=1S/C13H27N3O/c1-13(2,11-14)6-9-15(3)10-12(17)16-7-4-5-8-16/h4-11,14H2,1-3H3
InChIKeySSRKKOSITROQDD-UHFFFAOYSA-N
MW241.38 g/mol
LogP0.92
Rot. Bonds6

About 2-[(4-amino-3,3-dimethylbutyl)-methylamino]-1-pyrrolidin-1-ylethanone

2-[(4-amino-3,3-dimethylbutyl)-methylamino]-1-pyrrolidin-1-ylethanone (PubChem CID 65247152) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 2-[(4-amino-3,3-dimethylbutyl)-methylamino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4-amino-3,3-dimethylbutyl)-methylamino]-1-pyrrolidin-1-ylethanone
PubChem CID65247152
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name2-[(4-amino-3,3-dimethylbutyl)-methylamino]-1-pyrrolidin-1-ylethanone
SMILESCN(CCC(C)(C)CN)CC(=O)N1CCCC1
InChIInChI=1S/C13H27N3O/c1-13(2,11-14)6-9-15(3)10-12(17)16-7-4-5-8-16/h4-11,14H2,1-3H3
InChIKeySSRKKOSITROQDD-UHFFFAOYSA-N
XLogP0.92
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanamide
CID 55028667
2-[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]-1-piperidin-1-ylethanone
CID 58826563
2-[(3-amino-2,2-dimethylpropyl)-methylamino]-1-(4-methylpiperidin-1-yl)ethanone
CID 79652067
N-(3-amino-2,2-dimethylpropyl)-N-methylpyrrolidine-1-carboxamide
CID 79652128
2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethanethioamide
CID 60730410
methyl 3-[[2-(azocan-1-yl)-2-oxoethyl]-methylamino]propanoate
CID 62011095
2-[(1-amino-2-methylpropan-2-yl)-propylamino]-1-(azepan-1-yl)ethanone
CID 62008767
2-[methyl(3,3,3-trifluoropropyl)amino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915067
1-(azepan-1-yl)-2-[2-hydroxypropyl(methyl)amino]ethanone
CID 62332976
N-(3-amino-2,2-dimethylpropyl)azepane-1-carboxamide
CID 115365844
2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone
CID 60922094
4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid
CID 60977939

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3,3-dimethylbutyl)-methylamino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(4-amino-3,3-dimethylbutyl)-methylamino]-1-pyrrolidin-1-ylethanone (CID 65247152) is 2-[(4-amino-3,3-dimethylbutyl)-methylamino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(4-amino-3,3-dimethylbutyl)-methylamino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(4-amino-3,3-dimethylbutyl)-methylamino]-1-pyrrolidin-1-ylethanone is CN(CCC(C)(C)CN)CC(=O)N1CCCC1.
What is the InChIKey of 2-[(4-amino-3,3-dimethylbutyl)-methylamino]-1-pyrrolidin-1-ylethanone?
The InChIKey is SSRKKOSITROQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-13(2,11-14)6-9-15(3)10-12(17)16-7-4-5-8-16/h4-11,14H2,1-3H3.
What are the key properties of 2-[(4-amino-3,3-dimethylbutyl)-methylamino]-1-pyrrolidin-1-ylethanone?
2-[(4-amino-3,3-dimethylbutyl)-methylamino]-1-pyrrolidin-1-ylethanone has a molecular weight of 241.38 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3,3-dimethylbutyl)-methylamino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 65247152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).