4-[(1-methylpiperidin-3-yl)sulfanylmethyl]aniline

C13H20N2S — CID 84750871

IUPAC4-[(1-methylpiperidin-3-yl)sulfanylmethyl]aniline
SMILESCN1CCCC(SCc2ccc(N)cc2)C1
InChIInChI=1S/C13H20N2S/c1-15-8-2-3-13(9-15)16-10-11-4-6-12(14)7-5-11/h4-7,13H,2-3,8-10,14H2,1H3
InChIKeyOULKEDLZENITLL-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.60
Rot. Bonds3

About 4-[(1-methylpiperidin-3-yl)sulfanylmethyl]aniline

4-[(1-methylpiperidin-3-yl)sulfanylmethyl]aniline (PubChem CID 84750871) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 4-[(1-methylpiperidin-3-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name4-[(1-methylpiperidin-3-yl)sulfanylmethyl]aniline
PubChem CID84750871
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name4-[(1-methylpiperidin-3-yl)sulfanylmethyl]aniline
SMILESCN1CCCC(SCc2ccc(N)cc2)C1
InChIInChI=1S/C13H20N2S/c1-15-8-2-3-13(9-15)16-10-11-4-6-12(14)7-5-11/h4-7,13H,2-3,8-10,14H2,1H3
InChIKeyOULKEDLZENITLL-UHFFFAOYSA-N
XLogP2.60
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(cyclohexylsulfanylmethyl)benzene
CID 90723558
2-(1-methylpiperidin-3-yl)sulfanylacetic acid
CID 116853663
1-methyl-3-phenylsulfanylpiperidine
CID 142412320
4-[amino-(1-methylpiperidin-3-yl)methyl]aniline
CID 116936840
4-[[(3S)-3-methylpiperidin-1-yl]methyl]aniline
CID 28720719
4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonylmethyl]aniline
CID 79166016
1-chloro-4-(cyclohexylsulfanylmethyl)benzene
CID 134896905
4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]aniline
CID 113335546
2-amino-1-[3-[(4-nitrophenyl)methylsulfanyl]piperidin-1-yl]ethanone
CID 84755235
4-(cyclohexylsulfanylmethyl)benzenecarboximidamide
CID 60884513
4-[2-(2-ethylpyrrolidin-1-yl)ethyl]aniline
CID 60974787
4-[3-(2-methylpyrrolidin-1-yl)propyl]aniline
CID 115341800

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpiperidin-3-yl)sulfanylmethyl]aniline?
The IUPAC name of 4-[(1-methylpiperidin-3-yl)sulfanylmethyl]aniline (CID 84750871) is 4-[(1-methylpiperidin-3-yl)sulfanylmethyl]aniline.
What is the SMILES notation for 4-[(1-methylpiperidin-3-yl)sulfanylmethyl]aniline?
The canonical SMILES for 4-[(1-methylpiperidin-3-yl)sulfanylmethyl]aniline is CN1CCCC(SCc2ccc(N)cc2)C1.
What is the InChIKey of 4-[(1-methylpiperidin-3-yl)sulfanylmethyl]aniline?
The InChIKey is OULKEDLZENITLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-15-8-2-3-13(9-15)16-10-11-4-6-12(14)7-5-11/h4-7,13H,2-3,8-10,14H2,1H3.
What are the key properties of 4-[(1-methylpiperidin-3-yl)sulfanylmethyl]aniline?
4-[(1-methylpiperidin-3-yl)sulfanylmethyl]aniline has a molecular weight of 236.38 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpiperidin-3-yl)sulfanylmethyl]aniline is sourced from PubChem (CID 84750871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).