4-(4-bromophenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one

C16H23BrN2OS — CID 119649863

IUPAC4-(4-bromophenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
SMILESCNCC1CCCN1C(=O)CCCSc1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2OS/c1-18-12-14-4-2-10-19(14)16(20)5-3-11-21-15-8-6-13(17)7-9-15/h6-9,14,18H,2-5,10-12H2,1H3
InChIKeyFUFRZGBWDVAECZ-UHFFFAOYSA-N
MW371.34 g/mol
LogP3.53
Rot. Bonds7

About 4-(4-bromophenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one

4-(4-bromophenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 119649863) has the molecular formula C16H23BrN2OS and a molecular weight of 371.34 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID119649863
Molecular FormulaC16H23BrN2OS
Molecular Weight371.34 g/mol
Exact Mass370.07
IUPAC Name4-(4-bromophenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
SMILESCNCC1CCCN1C(=O)CCCSc1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2OS/c1-18-12-14-4-2-10-19(14)16(20)5-3-11-21-15-8-6-13(17)7-9-15/h6-9,14,18H,2-5,10-12H2,1H3
InChIKeyFUFRZGBWDVAECZ-UHFFFAOYSA-N
XLogP3.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 53.53
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

4-(4-bromophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119396263
3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651279
3-(3,4-dimethoxyphenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119650803
2-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650430
2-(4-bromophenyl)-1-[2-(methylaminomethyl)piperidin-1-yl]ethanone
CID 63249383
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 81483955
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 119649621
2-(4-bromophenyl)sulfanyl-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66261847
2-[(4-bromophenyl)methylsulfonyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119651498
4-cyclopentyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119652276
1-[2-(methylaminomethyl)pyrrolidin-1-yl]hex-5-en-1-one
CID 119651767
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 81484038

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one (CID 119649863) is 4-(4-bromophenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one is CNCC1CCCN1C(=O)CCCSc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is FUFRZGBWDVAECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2OS/c1-18-12-14-4-2-10-19(14)16(20)5-3-11-21-15-8-6-13(17)7-9-15/h6-9,14,18H,2-5,10-12H2,1H3.
What are the key properties of 4-(4-bromophenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one?
4-(4-bromophenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 371.34 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 119649863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).