1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one

C14H19ClN2OS — CID 119631438

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N1CCCC1CN
InChIInChI=1S/C14H19ClN2OS/c1-10(19-13-6-4-11(15)5-7-13)14(18)17-8-2-3-12(17)9-16/h4-7,10,12H,2-3,8-9,16H2,1H3
InChIKeyGYNHNQMFRFVDKU-UHFFFAOYSA-N
MW298.84 g/mol
LogP2.77
Rot. Bonds4

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one (PubChem CID 119631438) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
PubChem CID119631438
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N1CCCC1CN
InChIInChI=1S/C14H19ClN2OS/c1-10(19-13-6-4-11(15)5-7-13)14(18)17-8-2-3-12(17)9-16/h4-7,10,12H,2-3,8-9,16H2,1H3
InChIKeyGYNHNQMFRFVDKU-UHFFFAOYSA-N
XLogP2.77
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenyl)sulfanylpropan-1-one
CID 119634507
2-(4-chlorophenyl)sulfanyl-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]propan-1-one
CID 62469335
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119633007
N-[4-[1-[2-(aminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 119468177
(2S)-1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
CID 66262701
N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119634260
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride
CID 119631035
N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide
CID 119632871
[2-(aminomethyl)pyrrolidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119634437
2-(4-methoxyphenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119648697
(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 92662148
(2R)-2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 785177

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one (CID 119631438) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one is CC(Sc1ccc(Cl)cc1)C(=O)N1CCCC1CN.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one?
The InChIKey is GYNHNQMFRFVDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2OS/c1-10(19-13-6-4-11(15)5-7-13)14(18)17-8-2-3-12(17)9-16/h4-7,10,12H,2-3,8-9,16H2,1H3.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one?
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one has a molecular weight of 298.84 g/mol, XLogP of 2.77, 4 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-(4-chlorophenyl)sulfanylpropan-1-one is sourced from PubChem (CID 119631438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).