4-methyl-2-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline

C14H22N2S — CID 114237620

IUPAC4-methyl-2-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline
SMILESCSC1CCN(Cc2cc(C)ccc2N)CC1
InChIInChI=1S/C14H22N2S/c1-11-3-4-14(15)12(9-11)10-16-7-5-13(17-2)6-8-16/h3-4,9,13H,5-8,10,15H2,1-2H3
InChIKeyKLRRQABTKUNKKK-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.90
Rot. Bonds3

About 4-methyl-2-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline

4-methyl-2-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline (PubChem CID 114237620) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 4-methyl-2-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-methyl-2-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline
PubChem CID114237620
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name4-methyl-2-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline
SMILESCSC1CCN(Cc2cc(C)ccc2N)CC1
InChIInChI=1S/C14H22N2S/c1-11-3-4-14(15)12(9-11)10-16-7-5-13(17-2)6-8-16/h3-4,9,13H,5-8,10,15H2,1-2H3
InChIKeyKLRRQABTKUNKKK-UHFFFAOYSA-N
XLogP2.90
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline?
The IUPAC name of 4-methyl-2-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline (CID 114237620) is 4-methyl-2-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline.
What is the SMILES notation for 4-methyl-2-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline?
The canonical SMILES for 4-methyl-2-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline is CSC1CCN(Cc2cc(C)ccc2N)CC1.
What is the InChIKey of 4-methyl-2-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline?
The InChIKey is KLRRQABTKUNKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-11-3-4-14(15)12(9-11)10-16-7-5-13(17-2)6-8-16/h3-4,9,13H,5-8,10,15H2,1-2H3.
What are the key properties of 4-methyl-2-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline?
4-methyl-2-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline has a molecular weight of 250.41 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline is sourced from PubChem (CID 114237620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).