1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one;hydrochloride

C15H22BrClN2O2 — CID 119632046

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one;hydrochloride
SMILESCOc1ccc(CCC(=O)N2CCCC2CN)cc1Br.Cl
InChIInChI=1S/C15H21BrN2O2.ClH/c1-20-14-6-4-11(9-13(14)16)5-7-15(19)18-8-2-3-12(18)10-17;/h4,6,9,12H,2-3,5,7-8,10,17H2,1H3;1H
InChIKeyUGDBIUVVXGREDV-UHFFFAOYSA-N
MW377.71 g/mol
LogP2.76
Rot. Bonds5

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one;hydrochloride

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one;hydrochloride (PubChem CID 119632046) has the molecular formula C15H22BrClN2O2 and a molecular weight of 377.71 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one;hydrochloride
PubChem CID119632046
Molecular FormulaC15H22BrClN2O2
Molecular Weight377.71 g/mol
Exact Mass376.06
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one;hydrochloride
SMILESCOc1ccc(CCC(=O)N2CCCC2CN)cc1Br.Cl
InChIInChI=1S/C15H21BrN2O2.ClH/c1-20-14-6-4-11(9-13(14)16)5-7-15(19)18-8-2-3-12(18)10-17;/h4,6,9,12H,2-3,5,7-8,10,17H2,1H3;1H
InChIKeyUGDBIUVVXGREDV-UHFFFAOYSA-N
XLogP2.76
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.71
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one
CID 119467261
3-(3-bromo-4-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119649683
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 125119654
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119466699
(2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61137844
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119631433
3-(3,4-dimethoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651867
3-(3-bromo-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417277
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2-bromophenyl)propan-1-one;hydrochloride
CID 119633834
3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55574208
3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 124686233
1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55921996

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one;hydrochloride (CID 119632046) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one;hydrochloride is COc1ccc(CCC(=O)N2CCCC2CN)cc1Br.Cl.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one;hydrochloride?
The InChIKey is UGDBIUVVXGREDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2.ClH/c1-20-14-6-4-11(9-13(14)16)5-7-15(19)18-8-2-3-12(18)10-17;/h4,6,9,12H,2-3,5,7-8,10,17H2,1H3;1H.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one;hydrochloride?
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one;hydrochloride has a molecular weight of 377.71 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 119632046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).