2-methylsulfanyl-N-(piperidin-3-ylmethyl)aniline

C13H20N2S — CID 80553558

IUPAC2-methylsulfanyl-N-(piperidin-3-ylmethyl)aniline
SMILESCSc1ccccc1NCC1CCCNC1
InChIInChI=1S/C13H20N2S/c1-16-13-7-3-2-6-12(13)15-10-11-5-4-8-14-9-11/h2-3,6-7,11,14-15H,4-5,8-10H2,1H3
InChIKeyWWGJSXYRFVKPME-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.82
Rot. Bonds4

About 2-methylsulfanyl-N-(piperidin-3-ylmethyl)aniline

2-methylsulfanyl-N-(piperidin-3-ylmethyl)aniline (PubChem CID 80553558) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(piperidin-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-methylsulfanyl-N-(piperidin-3-ylmethyl)aniline
PubChem CID80553558
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name2-methylsulfanyl-N-(piperidin-3-ylmethyl)aniline
SMILESCSc1ccccc1NCC1CCCNC1
InChIInChI=1S/C13H20N2S/c1-16-13-7-3-2-6-12(13)15-10-11-5-4-8-14-9-11/h2-3,6-7,11,14-15H,4-5,8-10H2,1H3
InChIKeyWWGJSXYRFVKPME-UHFFFAOYSA-N
XLogP2.82
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(difluoromethylsulfanyl)-N-(piperidin-3-ylmethyl)aniline
CID 80553229
2-tert-butyl-N-(piperidin-3-ylmethyl)aniline
CID 79018960
2-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106637178
N-(piperidin-3-ylmethyl)-2-(trifluoromethyl)aniline
CID 62313468
N-(piperidin-3-ylmethyl)-2-pyrrolidin-1-ylaniline
CID 80553691
N-(piperidin-3-ylmethyl)-2-propoxyaniline
CID 80553333
2-(diethylaminomethyl)-N-(piperidin-3-ylmethyl)aniline
CID 80554129
N-methyl-2-[2-(piperidin-3-ylmethylamino)phenyl]acetamide
CID 80553694
5-(piperidin-3-ylmethylamino)naphthalen-1-ol
CID 80554062
2-[methyl(piperidin-3-ylmethyl)amino]-N-(2-methylsulfanylphenyl)acetamide;hydrochloride
CID 119929541
4-fluoro-N-(piperidin-3-ylmethyl)aniline
CID 79020016
N-(cyclohex-3-en-1-ylmethyl)-2-methylsulfanylaniline
CID 43683283

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(piperidin-3-ylmethyl)aniline?
The IUPAC name of 2-methylsulfanyl-N-(piperidin-3-ylmethyl)aniline (CID 80553558) is 2-methylsulfanyl-N-(piperidin-3-ylmethyl)aniline.
What is the SMILES notation for 2-methylsulfanyl-N-(piperidin-3-ylmethyl)aniline?
The canonical SMILES for 2-methylsulfanyl-N-(piperidin-3-ylmethyl)aniline is CSc1ccccc1NCC1CCCNC1.
What is the InChIKey of 2-methylsulfanyl-N-(piperidin-3-ylmethyl)aniline?
The InChIKey is WWGJSXYRFVKPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-16-13-7-3-2-6-12(13)15-10-11-5-4-8-14-9-11/h2-3,6-7,11,14-15H,4-5,8-10H2,1H3.
What are the key properties of 2-methylsulfanyl-N-(piperidin-3-ylmethyl)aniline?
2-methylsulfanyl-N-(piperidin-3-ylmethyl)aniline has a molecular weight of 236.38 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(piperidin-3-ylmethyl)aniline is sourced from PubChem (CID 80553558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).