1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride

C16H25ClN2O3S — CID 119633023

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
SMILESCl.NCC1CCCN1C(=O)CS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C16H24N2O3S.ClH/c17-12-15-9-4-10-18(15)16(19)13-22(20,21)11-5-8-14-6-2-1-3-7-14;/h1-3,6-7,15H,4-5,8-13,17H2;1H
InChIKeyLDQLOIMWGWIGQW-UHFFFAOYSA-N
MW360.91 g/mol
LogP1.41
Rot. Bonds7

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride (PubChem CID 119633023) has the molecular formula C16H25ClN2O3S and a molecular weight of 360.91 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
PubChem CID119633023
Molecular FormulaC16H25ClN2O3S
Molecular Weight360.91 g/mol
Exact Mass360.13
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
SMILESCl.NCC1CCCN1C(=O)CS(=O)(=O)CCCc1ccccc1
InChIInChI=1S/C16H24N2O3S.ClH/c17-12-15-9-4-10-18(15)16(19)13-22(20,21)11-5-8-14-6-2-1-3-7-14;/h1-3,6-7,15H,4-5,8-13,17H2;1H
InChIKeyLDQLOIMWGWIGQW-UHFFFAOYSA-N
XLogP1.41
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 119485534
2-amino-1-[2-(2-phenylethyl)pyrrolidin-1-yl]ethanone
CID 83630061
1-(2-methylpiperazin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 119472033
1-(4-benzylpiperidin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone
CID 55466903
N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 119631388
1-(1,4-diazepan-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 119416707
1-(2-methylpiperidin-1-yl)-2-[4-[2-(3-phenylpropylsulfonyl)acetyl]piperazin-1-yl]ethanone
CID 55687508
1-[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-5-phenylpentan-1-one
CID 90587464
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 120806566
1-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55687640
1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55687164
(2S,3aS,7aR)-1-[2-(3-phenylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125132369

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride (CID 119633023) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride is Cl.NCC1CCCN1C(=O)CS(=O)(=O)CCCc1ccccc1.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride?
The InChIKey is LDQLOIMWGWIGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S.ClH/c17-12-15-9-4-10-18(15)16(19)13-22(20,21)11-5-8-14-6-2-1-3-7-14;/h1-3,6-7,15H,4-5,8-13,17H2;1H.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride?
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride has a molecular weight of 360.91 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride is sourced from PubChem (CID 119633023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).