2-amino-1-[2-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one

C18H29N3O — CID 77144167

IUPAC2-amino-1-[2-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(N)C(=O)N1CCCC1CN(C)Cc1ccccc1
InChIInChI=1S/C18H29N3O/c1-14(2)17(19)18(22)21-11-7-10-16(21)13-20(3)12-15-8-5-4-6-9-15/h4-6,8-9,14,16-17H,7,10-13,19H2,1-3H3
InChIKeyMMWQYVUUWKXYLN-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.09
Rot. Bonds6

About 2-amino-1-[2-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one

2-amino-1-[2-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 77144167) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 2-amino-1-[2-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-[2-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID77144167
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name2-amino-1-[2-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(N)C(=O)N1CCCC1CN(C)Cc1ccccc1
InChIInChI=1S/C18H29N3O/c1-14(2)17(19)18(22)21-11-7-10-16(21)13-20(3)12-15-8-5-4-6-9-15/h4-6,8-9,14,16-17H,7,10-13,19H2,1-3H3
InChIKeyMMWQYVUUWKXYLN-UHFFFAOYSA-N
XLogP2.09
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[benzyl(methyl)amino]methyl]pyrrolidine-1-carboxamide
CID 67649850
benzyl N-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate
CID 96554050
benzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-2-yl]methyl]-N-ethylcarbamate
CID 66566828
2-amino-1-[2-[[benzyl(cyclopropyl)amino]methyl]pyrrolidin-1-yl]propan-1-one
CID 77144158
2-amino-3-methyl-1-[2-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]butan-1-one
CID 77144333
(2R)-2-[benzyl(methyl)amino]-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 15351860
2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 62889985
benzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate
CID 96554000
(2R)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 79013261
benzyl N-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-ethylcarbamate
CID 66566751
benzyl N-[[1-(2-aminopropanoyl)pyrrolidin-2-yl]methyl]-N-ethylcarbamate
CID 77144060
(2R)-2-amino-1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-phenylethanone
CID 62889117

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 2-amino-1-[2-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one (CID 77144167) is 2-amino-1-[2-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 2-amino-1-[2-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 2-amino-1-[2-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one is CC(C)C(N)C(=O)N1CCCC1CN(C)Cc1ccccc1.
What is the InChIKey of 2-amino-1-[2-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is MMWQYVUUWKXYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-14(2)17(19)18(22)21-11-7-10-16(21)13-20(3)12-15-8-5-4-6-9-15/h4-6,8-9,14,16-17H,7,10-13,19H2,1-3H3.
What are the key properties of 2-amino-1-[2-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one?
2-amino-1-[2-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 303.45 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 77144167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).