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

C17H27ClN2O3S — CID 120806566

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)CS(=O)(=O)CCCc2ccccc2)C1.Cl
InChIInChI=1S/C17H26N2O3S.ClH/c1-17(13-18)9-10-19(14-17)16(20)12-23(21,22)11-5-8-15-6-3-2-4-7-15;/h2-4,6-7H,5,8-14,18H2,1H3;1H
InChIKeyFBLAJXSHGCNMOK-UHFFFAOYSA-N
MW374.93 g/mol
LogP1.65
Rot. Bonds7

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

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride (PubChem CID 120806566) has the molecular formula C17H27ClN2O3S and a molecular weight of 374.93 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
PubChem CID120806566
Molecular FormulaC17H27ClN2O3S
Molecular Weight374.93 g/mol
Exact Mass374.14
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)CS(=O)(=O)CCCc2ccccc2)C1.Cl
InChIInChI=1S/C17H26N2O3S.ClH/c1-17(13-18)9-10-19(14-17)16(20)12-23(21,22)11-5-8-15-6-3-2-4-7-15;/h2-4,6-7H,5,8-14,18H2,1H3;1H
InChIKeyFBLAJXSHGCNMOK-UHFFFAOYSA-N
XLogP1.65
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.93
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-pentylsulfonylethanone;hydrochloride
CID 120809078
7-amino-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]heptan-1-one;hydrochloride
CID 119811815
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride
CID 120809772
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 119485534
1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55687164
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-methylpropylsulfonyl)ethanone
CID 120810105
1-(1,4-diazepan-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 119416707
2-(4-aminophenyl)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119811821
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 120810189
4-(methylamino)-1-[3-methyl-3-(2-phenylethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119811823
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 120807583
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 119633023

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride (CID 120806566) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride is CC1(CN)CCN(C(=O)CS(=O)(=O)CCCc2ccccc2)C1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride?
The InChIKey is FBLAJXSHGCNMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S.ClH/c1-17(13-18)9-10-19(14-17)16(20)12-23(21,22)11-5-8-15-6-3-2-4-7-15;/h2-4,6-7H,5,8-14,18H2,1H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride has a molecular weight of 374.93 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride is sourced from PubChem (CID 120806566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).