1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(2-bromophenyl)methyl]butan-1-one

C17H25BrN2O — CID 120806217

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(2-bromophenyl)methyl]butan-1-one
SMILESCCC(Cc1ccccc1Br)C(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C17H25BrN2O/c1-3-13(10-14-6-4-5-7-15(14)18)16(21)20-9-8-17(2,11-19)12-20/h4-7,13H,3,8-12,19H2,1-2H3
InChIKeyATVREWDTNTYJNZ-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.22
Rot. Bonds5

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(2-bromophenyl)methyl]butan-1-one

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(2-bromophenyl)methyl]butan-1-one (PubChem CID 120806217) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(2-bromophenyl)methyl]butan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(2-bromophenyl)methyl]butan-1-one
PubChem CID120806217
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(2-bromophenyl)methyl]butan-1-one
SMILESCCC(Cc1ccccc1Br)C(=O)N1CCC(C)(CN)C1
InChIInChI=1S/C17H25BrN2O/c1-3-13(10-14-6-4-5-7-15(14)18)16(21)20-9-8-17(2,11-19)12-20/h4-7,13H,3,8-12,19H2,1-2H3
InChIKeyATVREWDTNTYJNZ-UHFFFAOYSA-N
XLogP3.22
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-bromophenyl)methyl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 119544329
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-fluorophenoxy)butan-1-one
CID 120808959
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone;dihydrochloride
CID 120808886
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylpropan-1-one
CID 120809709
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-propan-2-ylphenoxy)butan-1-one;hydrochloride
CID 120804732
N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 120810441
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-prop-2-enylpent-4-en-1-one
CID 120807181
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 120809227
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-ethylphenyl)ethanone
CID 120808109
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one
CID 120806969
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(difluoromethoxy)phenyl]ethanone
CID 120804939
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one
CID 120808139

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(2-bromophenyl)methyl]butan-1-one?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(2-bromophenyl)methyl]butan-1-one (CID 120806217) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(2-bromophenyl)methyl]butan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(2-bromophenyl)methyl]butan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(2-bromophenyl)methyl]butan-1-one is CCC(Cc1ccccc1Br)C(=O)N1CCC(C)(CN)C1.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(2-bromophenyl)methyl]butan-1-one?
The InChIKey is ATVREWDTNTYJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-3-13(10-14-6-4-5-7-15(14)18)16(21)20-9-8-17(2,11-19)12-20/h4-7,13H,3,8-12,19H2,1-2H3.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(2-bromophenyl)methyl]butan-1-one?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(2-bromophenyl)methyl]butan-1-one has a molecular weight of 353.30 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[(2-bromophenyl)methyl]butan-1-one is sourced from PubChem (CID 120806217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).