2-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,3-dihydroisoindol-4-amine

C15H23N3O2S — CID 79610232

IUPAC2-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,3-dihydroisoindol-4-amine
SMILESCS(=O)(=O)N1CCCC(CN2Cc3cccc(N)c3C2)C1
InChIInChI=1S/C15H23N3O2S/c1-21(19,20)18-7-3-4-12(9-18)8-17-10-13-5-2-6-15(16)14(13)11-17/h2,5-6,12H,3-4,7-11,16H2,1H3
InChIKeyAIKCTUNRCYIPGM-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.26
Rot. Bonds3

About 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,3-dihydroisoindol-4-amine

2-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,3-dihydroisoindol-4-amine (PubChem CID 79610232) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,3-dihydroisoindol-4-amine.

Molecular Properties

Compound Name2-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,3-dihydroisoindol-4-amine
PubChem CID79610232
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Name2-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,3-dihydroisoindol-4-amine
SMILESCS(=O)(=O)N1CCCC(CN2Cc3cccc(N)c3C2)C1
InChIInChI=1S/C15H23N3O2S/c1-21(19,20)18-7-3-4-12(9-18)8-17-10-13-5-2-6-15(16)14(13)11-17/h2,5-6,12H,3-4,7-11,16H2,1H3
InChIKeyAIKCTUNRCYIPGM-UHFFFAOYSA-N
XLogP1.26
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(3-methylcyclohexyl)methyl]-1,3-dihydroisoindol-4-amine
CID 114129993
1-[(1-methylsulfonylpiperidin-3-yl)methyl]indol-7-amine
CID 114935740
5-[(1-methylsulfonylpiperidin-3-yl)methyl]-4,6,7,8-tetrahydrothieno[3,2-c]azepine
CID 84586993
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine
CID 79605027
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119908997
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrol-2-yl]methanamine
CID 79612105
2-[1-hydrazinyl-2-(1-methylsulfonylpiperidin-3-yl)ethyl]aniline
CID 105223840
2,2-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]-3H-indole
CID 131962697
2-(oxolan-3-ylmethyl)-1,3-dihydroisoindol-4-amine
CID 62822959
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119918136
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]azetidin-3-yl]methanol
CID 79622641
4-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-3-amine
CID 79612398

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,3-dihydroisoindol-4-amine?
The IUPAC name of 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,3-dihydroisoindol-4-amine (CID 79610232) is 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,3-dihydroisoindol-4-amine.
What is the SMILES notation for 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,3-dihydroisoindol-4-amine?
The canonical SMILES for 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,3-dihydroisoindol-4-amine is CS(=O)(=O)N1CCCC(CN2Cc3cccc(N)c3C2)C1.
What is the InChIKey of 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,3-dihydroisoindol-4-amine?
The InChIKey is AIKCTUNRCYIPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-21(19,20)18-7-3-4-12(9-18)8-17-10-13-5-2-6-15(16)14(13)11-17/h2,5-6,12H,3-4,7-11,16H2,1H3.
What are the key properties of 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,3-dihydroisoindol-4-amine?
2-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,3-dihydroisoindol-4-amine has a molecular weight of 309.43 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,3-dihydroisoindol-4-amine is sourced from PubChem (CID 79610232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).