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

C16H24N2O3S — CID 119485534

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
SMILESNCC1CCN(C(=O)CS(=O)(=O)CCCc2ccccc2)C1
InChIInChI=1S/C16H24N2O3S/c17-11-15-8-9-18(12-15)16(19)13-22(20,21)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13,17H2
InChIKeyKHDYCNYHSSLKJD-UHFFFAOYSA-N
MW324.45 g/mol
LogP0.84
Rot. Bonds7

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

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone (PubChem CID 119485534) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
PubChem CID119485534
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
SMILESNCC1CCN(C(=O)CS(=O)(=O)CCCc2ccccc2)C1
InChIInChI=1S/C16H24N2O3S/c17-11-15-8-9-18(12-15)16(19)13-22(20,21)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13,17H2
InChIKeyKHDYCNYHSSLKJD-UHFFFAOYSA-N
XLogP0.84
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-(3-phenylpropylsulfonyl)ethanone
CID 55466903
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 119633023
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone;hydrochloride
CID 119485646
1-[4-(2-phenylethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55687164
1-[3-(morpholine-4-carbonyl)piperidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55687640
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-phenylethoxy)ethanone;hydrochloride
CID 119486723
1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 119039974
1-[(3S)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 100732905
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 120806566
1-(1,4-diazepan-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 119416707
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55689796
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-phenylmethoxypropan-1-one;hydrochloride
CID 119484288

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone (CID 119485534) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone is NCC1CCN(C(=O)CS(=O)(=O)CCCc2ccccc2)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone?
The InChIKey is KHDYCNYHSSLKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c17-11-15-8-9-18(12-15)16(19)13-22(20,21)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13,17H2.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone has a molecular weight of 324.45 g/mol, XLogP of 0.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone is sourced from PubChem (CID 119485534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).