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

C18H28BrClN2O2 — CID 119651253

IUPAC2-[(3-bromophenyl)methyl]-4-methoxy-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
SMILESCNCC1CCCN1C(=O)C(CCOC)Cc1cccc(Br)c1.Cl
InChIInChI=1S/C18H27BrN2O2.ClH/c1-20-13-17-7-4-9-21(17)18(22)15(8-10-23-2)11-14-5-3-6-16(19)12-14;/h3,5-6,12,15,17,20H,4,7-11,13H2,1-2H3;1H
InChIKeyXBHBIXKMGVZMMT-UHFFFAOYSA-N
MW419.79 g/mol
LogP3.28
Rot. Bonds8

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

2-[(3-bromophenyl)methyl]-4-methoxy-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride (PubChem CID 119651253) has the molecular formula C18H28BrClN2O2 and a molecular weight of 419.79 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-4-methoxy-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-4-methoxy-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
PubChem CID119651253
Molecular FormulaC18H28BrClN2O2
Molecular Weight419.79 g/mol
Exact Mass418.10
IUPAC Name2-[(3-bromophenyl)methyl]-4-methoxy-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
SMILESCNCC1CCCN1C(=O)C(CCOC)Cc1cccc(Br)c1.Cl
InChIInChI=1S/C18H27BrN2O2.ClH/c1-20-13-17-7-4-9-21(17)18(22)15(8-10-23-2)11-14-5-3-6-16(19)12-14;/h3,5-6,12,15,17,20H,4,7-11,13H2,1-2H3;1H
InChIKeyXBHBIXKMGVZMMT-UHFFFAOYSA-N
XLogP3.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.79
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3-bromophenyl)methyl]-4-methoxy-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride with MolForge

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one;hydrochloride
CID 119633686
2-(3-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650673
2-(3-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81485186
1-[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]piperidine-3-carboxylic acid
CID 119167743
1-(4-aminopiperidin-1-yl)-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one
CID 119375894
2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methoxybutan-1-one
CID 119417559
2-methyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 119649404
2-[[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]-cyclopropylamino]propanoic acid
CID 119203225
2-[(3-bromophenyl)methyl]-4-methoxy-N-(2-piperidin-3-ylethyl)butanamide
CID 119558350
3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651279
2-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81484743
2-(3-chlorophenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119650053

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-4-methoxy-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 2-[(3-bromophenyl)methyl]-4-methoxy-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride (CID 119651253) is 2-[(3-bromophenyl)methyl]-4-methoxy-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-4-methoxy-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-4-methoxy-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride is CNCC1CCCN1C(=O)C(CCOC)Cc1cccc(Br)c1.Cl.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-4-methoxy-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is XBHBIXKMGVZMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O2.ClH/c1-20-13-17-7-4-9-21(17)18(22)15(8-10-23-2)11-14-5-3-6-16(19)12-14;/h3,5-6,12,15,17,20H,4,7-11,13H2,1-2H3;1H.
What are the key properties of 2-[(3-bromophenyl)methyl]-4-methoxy-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride?
2-[(3-bromophenyl)methyl]-4-methoxy-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 419.79 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-4-methoxy-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119651253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).