3-(3-bromo-4-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one

C16H23BrN2O2 — CID 119649683

IUPAC3-(3-bromo-4-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCNCC1CCCN1C(=O)CCc1ccc(OC)c(Br)c1
InChIInChI=1S/C16H23BrN2O2/c1-18-11-13-4-3-9-19(13)16(20)8-6-12-5-7-15(21-2)14(17)10-12/h5,7,10,13,18H,3-4,6,8-9,11H2,1-2H3
InChIKeyXARAIBKUOGXUQD-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.60
Rot. Bonds6

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

3-(3-bromo-4-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 119649683) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID119649683
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name3-(3-bromo-4-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
SMILESCNCC1CCCN1C(=O)CCc1ccc(OC)c(Br)c1
InChIInChI=1S/C16H23BrN2O2/c1-18-11-13-4-3-9-19(13)16(20)8-6-12-5-7-15(21-2)14(17)10-12/h5,7,10,13,18H,3-4,6,8-9,11H2,1-2H3
InChIKeyXARAIBKUOGXUQD-UHFFFAOYSA-N
XLogP2.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651867
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119632046
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one
CID 119467261
3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651279
(2S)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61137844
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 81484038
3-(4-chlorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119649112
3-(3,4-dimethoxyphenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119650803
3-(3-bromo-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417277
3-[4-(difluoromethoxy)phenyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119651072
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 125119654
3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55574208

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one (CID 119649683) is 3-(3-bromo-4-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one is CNCC1CCCN1C(=O)CCc1ccc(OC)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is XARAIBKUOGXUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-18-11-13-4-3-9-19(13)16(20)8-6-12-5-7-15(21-2)14(17)10-12/h5,7,10,13,18H,3-4,6,8-9,11H2,1-2H3.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one?
3-(3-bromo-4-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 355.28 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 119649683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).