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

C17H26N2O — CID 119484206

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-benzyl-3-methylbutan-1-one
SMILESCC(C)C(Cc1ccccc1)C(=O)N1CCC(CN)C1
InChIInChI=1S/C17H26N2O/c1-13(2)16(10-14-6-4-3-5-7-14)17(20)19-9-8-15(11-18)12-19/h3-7,13,15-16H,8-12,18H2,1-2H3
InChIKeyHUFNDEJPIMBPAG-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.31
Rot. Bonds5

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

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-benzyl-3-methylbutan-1-one (PubChem CID 119484206) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-benzyl-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-benzyl-3-methylbutan-1-one
PubChem CID119484206
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-benzyl-3-methylbutan-1-one
SMILESCC(C)C(Cc1ccccc1)C(=O)N1CCC(CN)C1
InChIInChI=1S/C17H26N2O/c1-13(2)16(10-14-6-4-3-5-7-14)17(20)19-9-8-15(11-18)12-19/h3-7,13,15-16H,8-12,18H2,1-2H3
InChIKeyHUFNDEJPIMBPAG-UHFFFAOYSA-N
XLogP2.31
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzyl-3-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119539357
1-(3-aminopiperidin-1-yl)-2-benzyl-3-methylbutan-1-one;hydrochloride
CID 119378254
(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(dimethylamino)-2-phenylethanone
CID 124611587
2-amino-1-[3-(aminomethyl)pyrrolidin-1-yl]propan-1-one
CID 131134494
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one
CID 119485210
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 119484156
2-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride
CID 119485923
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
CID 119485209
3-amino-1-(3-benzylpyrrolidin-1-yl)-2-methyl-3-phenylpropan-1-one
CID 119725030
1-[4-(aminomethyl)piperidin-1-yl]-3-benzyl-4-phenylbutan-1-one
CID 119423610
1-[3-(aminomethyl)pyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 119484473
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
CID 119483544

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-benzyl-3-methylbutan-1-one?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-benzyl-3-methylbutan-1-one (CID 119484206) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-benzyl-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-benzyl-3-methylbutan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-benzyl-3-methylbutan-1-one is CC(C)C(Cc1ccccc1)C(=O)N1CCC(CN)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-benzyl-3-methylbutan-1-one?
The InChIKey is HUFNDEJPIMBPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-13(2)16(10-14-6-4-3-5-7-14)17(20)19-9-8-15(11-18)12-19/h3-7,13,15-16H,8-12,18H2,1-2H3.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-benzyl-3-methylbutan-1-one?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-benzyl-3-methylbutan-1-one has a molecular weight of 274.41 g/mol, XLogP of 2.31, 5 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-benzyl-3-methylbutan-1-one is sourced from PubChem (CID 119484206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).