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

C15H22BrClN2O — CID 119541459

IUPAC3-(4-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)CCc2ccc(Br)cc2)C1.Cl
InChIInChI=1S/C15H21BrN2O.ClH/c1-17-10-13-8-9-18(11-13)15(19)7-4-12-2-5-14(16)6-3-12;/h2-3,5-6,13,17H,4,7-11H2,1H3;1H
InChIKeyPCWOTFVXEZYUBO-UHFFFAOYSA-N
MW361.71 g/mol
LogP2.87
Rot. Bonds5

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

3-(4-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride (PubChem CID 119541459) has the molecular formula C15H22BrClN2O and a molecular weight of 361.71 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
PubChem CID119541459
Molecular FormulaC15H22BrClN2O
Molecular Weight361.71 g/mol
Exact Mass360.06
IUPAC Name3-(4-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)CCc2ccc(Br)cc2)C1.Cl
InChIInChI=1S/C15H21BrN2O.ClH/c1-17-10-13-8-9-18(11-13)15(19)7-4-12-2-5-14(16)6-3-12;/h2-3,5-6,13,17H,4,7-11H2,1H3;1H
InChIKeyPCWOTFVXEZYUBO-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 119260619
3-(3-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119540605
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
CID 119486290
N-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
CID 119540335
3-(4-tert-butylphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119543706
3-(4-bromophenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119492298
N-methyl-4-[3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride
CID 119398091
3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651279
3-(4-bromophenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586896
2-(4-ethylphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119540932
3-(3-bromophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539674
4-(4-bromophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119396263

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-(4-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride (CID 119541459) is 3-(4-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-(4-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-(4-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride is CNCC1CCN(C(=O)CCc2ccc(Br)cc2)C1.Cl.
What is the InChIKey of 3-(4-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is PCWOTFVXEZYUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O.ClH/c1-17-10-13-8-9-18(11-13)15(19)7-4-12-2-5-14(16)6-3-12;/h2-3,5-6,13,17H,4,7-11H2,1H3;1H.
What are the key properties of 3-(4-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride?
3-(4-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 361.71 g/mol, XLogP of 2.87, 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-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119541459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).