3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride

C15H22BrClN2O — CID 119651279

IUPAC3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
SMILESCNCC1CCCN1C(=O)CCc1ccc(Br)cc1.Cl
InChIInChI=1S/C15H21BrN2O.ClH/c1-17-11-14-3-2-10-18(14)15(19)9-6-12-4-7-13(16)8-5-12;/h4-5,7-8,14,17H,2-3,6,9-11H2,1H3;1H
InChIKeyOPRUMVAUNOGGFJ-UHFFFAOYSA-N
MW361.71 g/mol
LogP3.01
Rot. Bonds5

About 3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride

3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride (PubChem CID 119651279) has the molecular formula C15H22BrClN2O and a molecular weight of 361.71 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
PubChem CID119651279
Molecular FormulaC15H22BrClN2O
Molecular Weight361.71 g/mol
Exact Mass360.06
IUPAC Name3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
SMILESCNCC1CCCN1C(=O)CCc1ccc(Br)cc1.Cl
InChIInChI=1S/C15H21BrN2O.ClH/c1-17-11-14-3-2-10-18(14)15(19)9-6-12-4-7-13(16)8-5-12;/h4-5,7-8,14,17H,2-3,6,9-11H2,1H3;1H
InChIKeyOPRUMVAUNOGGFJ-UHFFFAOYSA-N
XLogP3.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.71
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119649112
2-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650430
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 81484038
2-(4-bromophenyl)-1-[2-(methylaminomethyl)piperidin-1-yl]ethanone
CID 63249383
3-(3-bromo-4-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119649683
2-[(4-bromophenyl)methylsulfonyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119651498
3-(3,4-dimethoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651867
3-[4-(difluoromethoxy)phenyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119651072
N-cyclopropyl-4-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 119648734
4-(4-bromophenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119649863
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 81483955
N,N-diethyl-4-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 119649553

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride (CID 119651279) is 3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride is CNCC1CCCN1C(=O)CCc1ccc(Br)cc1.Cl.
What is the InChIKey of 3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is OPRUMVAUNOGGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O.ClH/c1-17-11-14-3-2-10-18(14)15(19)9-6-12-4-7-13(16)8-5-12;/h4-5,7-8,14,17H,2-3,6,9-11H2,1H3;1H.
What are the key properties of 3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 361.71 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119651279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).