1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(4-bromophenyl)sulfanylbutan-1-one;hydrochloride

C15H22BrClN2OS — CID 119484667

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(4-bromophenyl)sulfanylbutan-1-one;hydrochloride
SMILESCl.NCC1CCN(C(=O)CCCSc2ccc(Br)cc2)C1
InChIInChI=1S/C15H21BrN2OS.ClH/c16-13-3-5-14(6-4-13)20-9-1-2-15(19)18-8-7-12(10-17)11-18;/h3-6,12H,1-2,7-11,17H2;1H
InChIKeyQRXYDUPZFALACH-UHFFFAOYSA-N
MW393.78 g/mol
LogP3.55
Rot. Bonds6

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

1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(4-bromophenyl)sulfanylbutan-1-one;hydrochloride (PubChem CID 119484667) has the molecular formula C15H22BrClN2OS and a molecular weight of 393.78 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(4-bromophenyl)sulfanylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(4-bromophenyl)sulfanylbutan-1-one;hydrochloride
PubChem CID119484667
Molecular FormulaC15H22BrClN2OS
Molecular Weight393.78 g/mol
Exact Mass392.03
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(4-bromophenyl)sulfanylbutan-1-one;hydrochloride
SMILESCl.NCC1CCN(C(=O)CCCSc2ccc(Br)cc2)C1
InChIInChI=1S/C15H21BrN2OS.ClH/c16-13-3-5-14(6-4-13)20-9-1-2-15(19)18-8-7-12(10-17)11-18;/h3-6,12H,1-2,7-11,17H2;1H
InChIKeyQRXYDUPZFALACH-UHFFFAOYSA-N
XLogP3.55
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.78
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-bromophenyl)sulfanylbutanoyl]pyrrolidine-3-carboxylic acid
CID 119355314
4-(4-bromophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119396263
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
CID 119486290
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride
CID 119483336
4-(4-bromophenyl)sulfanyl-1-piperazin-1-ylbutan-1-one
CID 119401413
4-(4-chlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119538900
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone
CID 124611230
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one
CID 119486898
4-(4-chlorophenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one
CID 114680023
1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-phenylsulfanylbutan-1-one
CID 79029544
1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid
CID 119166762
4-[2-(4-bromophenyl)sulfanylethyl]piperidine-1-carboxylic acid
CID 155213192

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(4-bromophenyl)sulfanylbutan-1-one;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(4-bromophenyl)sulfanylbutan-1-one;hydrochloride (CID 119484667) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(4-bromophenyl)sulfanylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(4-bromophenyl)sulfanylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(4-bromophenyl)sulfanylbutan-1-one;hydrochloride is Cl.NCC1CCN(C(=O)CCCSc2ccc(Br)cc2)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(4-bromophenyl)sulfanylbutan-1-one;hydrochloride?
The InChIKey is QRXYDUPZFALACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2OS.ClH/c16-13-3-5-14(6-4-13)20-9-1-2-15(19)18-8-7-12(10-17)11-18;/h3-6,12H,1-2,7-11,17H2;1H.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(4-bromophenyl)sulfanylbutan-1-one;hydrochloride?
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(4-bromophenyl)sulfanylbutan-1-one;hydrochloride has a molecular weight of 393.78 g/mol, XLogP of 3.55, 6 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-(4-bromophenyl)sulfanylbutan-1-one;hydrochloride is sourced from PubChem (CID 119484667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).