1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one;hydrochloride

C17H26BrClN2O2 — CID 119633686

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one;hydrochloride
SMILESCOCCC(Cc1cccc(Br)c1)C(=O)N1CCCC1CN.Cl
InChIInChI=1S/C17H25BrN2O2.ClH/c1-22-9-7-14(10-13-4-2-5-15(18)11-13)17(21)20-8-3-6-16(20)12-19;/h2,4-5,11,14,16H,3,6-10,12,19H2,1H3;1H
InChIKeyCTPUUSDJQUXXLQ-UHFFFAOYSA-N
MW405.76 g/mol
LogP3.02
Rot. Bonds7

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one;hydrochloride

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one;hydrochloride (PubChem CID 119633686) has the molecular formula C17H26BrClN2O2 and a molecular weight of 405.76 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one;hydrochloride
PubChem CID119633686
Molecular FormulaC17H26BrClN2O2
Molecular Weight405.76 g/mol
Exact Mass404.09
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one;hydrochloride
SMILESCOCCC(Cc1cccc(Br)c1)C(=O)N1CCCC1CN.Cl
InChIInChI=1S/C17H25BrN2O2.ClH/c1-22-9-7-14(10-13-4-2-5-15(18)11-13)17(21)20-8-3-6-16(20)12-19;/h2,4-5,11,14,16H,3,6-10,12,19H2,1H3;1H
InChIKeyCTPUUSDJQUXXLQ-UHFFFAOYSA-N
XLogP3.02
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.76
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one;hydrochloride with MolForge

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Related Compounds

2-[(3-bromophenyl)methyl]-4-methoxy-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119651253
1-(4-aminopiperidin-1-yl)-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one
CID 119375894
1-[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]piperidine-3-carboxylic acid
CID 119167743
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-bromophenoxy)propan-1-one;hydrochloride
CID 119633619
2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methoxybutan-1-one
CID 119417559
2-[[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]-cyclopropylamino]propanoic acid
CID 119203225
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-bromophenoxy)butan-1-one;hydrochloride
CID 119632862
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 119631263
2-[(3-bromophenyl)methyl]-4-methoxy-N-(2-piperidin-3-ylethyl)butanamide
CID 119558350
N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-bromobenzamide
CID 119631869
1-[2-(aminomethyl)piperidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one;hydrochloride
CID 119466502
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119634681

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one;hydrochloride (CID 119633686) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one;hydrochloride is COCCC(Cc1cccc(Br)c1)C(=O)N1CCCC1CN.Cl.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one;hydrochloride?
The InChIKey is CTPUUSDJQUXXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2.ClH/c1-22-9-7-14(10-13-4-2-5-15(18)11-13)17(21)20-8-3-6-16(20)12-19;/h2,4-5,11,14,16H,3,6-10,12,19H2,1H3;1H.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one;hydrochloride?
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one;hydrochloride has a molecular weight of 405.76 g/mol, XLogP of 3.02, 7 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]-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one;hydrochloride is sourced from PubChem (CID 119633686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).