1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one

C13H19BrN2OS — CID 119486898

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one
SMILESNCC1CCN(C(=O)CCCc2ccc(Br)s2)C1
InChIInChI=1S/C13H19BrN2OS/c14-12-5-4-11(18-12)2-1-3-13(17)16-7-6-10(8-15)9-16/h4-5,10H,1-3,6-9,15H2
InChIKeySSWZOAOWWWGPKQ-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.64
Rot. Bonds5

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one

1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one (PubChem CID 119486898) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one
PubChem CID119486898
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one
SMILESNCC1CCN(C(=O)CCCc2ccc(Br)s2)C1
InChIInChI=1S/C13H19BrN2OS/c14-12-5-4-11(18-12)2-1-3-13(17)16-7-6-10(8-15)9-16/h4-5,10H,1-3,6-9,15H2
InChIKeySSWZOAOWWWGPKQ-UHFFFAOYSA-N
XLogP2.64
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-yl]propanoic acid
CID 124701500
4-(5-bromothiophen-2-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119625072
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-bromothiophen-2-yl)ethanone
CID 119413490
1-[3-(aminomethyl)pyrrolidin-1-yl]-6-thiophen-2-ylhexan-1-one
CID 119484105
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
CID 119486290
4-(5-bromothiophen-2-yl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)butan-1-one
CID 63762538
N-benzyl-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-4-carboxamide
CID 24516071
1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-one
CID 115277162
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(4-bromophenyl)sulfanylbutan-1-one;hydrochloride
CID 119484667
4-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one
CID 103727075
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 62062665
[(3R)-1-[4-(5-methylthiophen-2-yl)butanoyl]piperidin-3-yl]methanesulfonamide
CID 96560950

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one (CID 119486898) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one is NCC1CCN(C(=O)CCCc2ccc(Br)s2)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one?
The InChIKey is SSWZOAOWWWGPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c14-12-5-4-11(18-12)2-1-3-13(17)16-7-6-10(8-15)9-16/h4-5,10H,1-3,6-9,15H2.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one?
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one has a molecular weight of 331.28 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one is sourced from PubChem (CID 119486898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).