[3-(aminomethyl)pyrrolidin-1-yl]-[4-(2-methylsulfinylphenyl)phenyl]methanone

C19H22N2O2S — CID 143028594

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-[4-(2-methylsulfinylphenyl)phenyl]methanone
SMILESCS(=O)c1ccccc1-c1ccc(C(=O)N2CCC(CN)C2)cc1
InChIInChI=1S/C19H22N2O2S/c1-24(23)18-5-3-2-4-17(18)15-6-8-16(9-7-15)19(22)21-11-10-14(12-20)13-21/h2-9,14H,10-13,20H2,1H3
InChIKeyZCEUVXKJJGRPMH-UHFFFAOYSA-N
MW342.46 g/mol
LogP2.51
Rot. Bonds4

About [3-(aminomethyl)pyrrolidin-1-yl]-[4-(2-methylsulfinylphenyl)phenyl]methanone

[3-(aminomethyl)pyrrolidin-1-yl]-[4-(2-methylsulfinylphenyl)phenyl]methanone (PubChem CID 143028594) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[4-(2-methylsulfinylphenyl)phenyl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-[4-(2-methylsulfinylphenyl)phenyl]methanone
PubChem CID143028594
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-[4-(2-methylsulfinylphenyl)phenyl]methanone
SMILESCS(=O)c1ccccc1-c1ccc(C(=O)N2CCC(CN)C2)cc1
InChIInChI=1S/C19H22N2O2S/c1-24(23)18-5-3-2-4-17(18)15-6-8-16(9-7-15)19(22)21-11-10-14(12-20)13-21/h2-9,14H,10-13,20H2,1H3
InChIKeyZCEUVXKJJGRPMH-UHFFFAOYSA-N
XLogP2.51
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 119486906
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-fluoro-2-methylphenyl)phenyl]methanone
CID 126450824
[3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone
CID 62062850
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119483346
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 124611915
5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2-methylisoindole-1,3-dione;hydrochloride
CID 119485321
1-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]ethanone
CID 119483313
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone;hydrochloride
CID 119542048
[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 112701263
[3-(aminomethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 62069448
[3-(aminomethyl)pyrrolidin-1-yl]-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]methanone
CID 119485568
[3-(aminomethyl)pyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119486348

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[4-(2-methylsulfinylphenyl)phenyl]methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[4-(2-methylsulfinylphenyl)phenyl]methanone (CID 143028594) is [3-(aminomethyl)pyrrolidin-1-yl]-[4-(2-methylsulfinylphenyl)phenyl]methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[4-(2-methylsulfinylphenyl)phenyl]methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[4-(2-methylsulfinylphenyl)phenyl]methanone is CS(=O)c1ccccc1-c1ccc(C(=O)N2CCC(CN)C2)cc1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[4-(2-methylsulfinylphenyl)phenyl]methanone?
The InChIKey is ZCEUVXKJJGRPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-24(23)18-5-3-2-4-17(18)15-6-8-16(9-7-15)19(22)21-11-10-14(12-20)13-21/h2-9,14H,10-13,20H2,1H3.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[4-(2-methylsulfinylphenyl)phenyl]methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-[4-(2-methylsulfinylphenyl)phenyl]methanone has a molecular weight of 342.46 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-[4-(2-methylsulfinylphenyl)phenyl]methanone is sourced from PubChem (CID 143028594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).