N-methyl-N-[(3-methylphenyl)methyl]-2-piperidin-4-ylsulfanylethanamine

C16H26N2S — CID 114628337

IUPACN-methyl-N-[(3-methylphenyl)methyl]-2-piperidin-4-ylsulfanylethanamine
SMILESCc1cccc(CN(C)CCSC2CCNCC2)c1
InChIInChI=1S/C16H26N2S/c1-14-4-3-5-15(12-14)13-18(2)10-11-19-16-6-8-17-9-7-16/h3-5,12,16-17H,6-11,13H2,1-2H3
InChIKeyACPNXAAUTRDRCY-UHFFFAOYSA-N
MW278.46 g/mol
LogP2.91
Rot. Bonds6

About N-methyl-N-[(3-methylphenyl)methyl]-2-piperidin-4-ylsulfanylethanamine

N-methyl-N-[(3-methylphenyl)methyl]-2-piperidin-4-ylsulfanylethanamine (PubChem CID 114628337) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is N-methyl-N-[(3-methylphenyl)methyl]-2-piperidin-4-ylsulfanylethanamine.

Molecular Properties

Compound NameN-methyl-N-[(3-methylphenyl)methyl]-2-piperidin-4-ylsulfanylethanamine
PubChem CID114628337
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC NameN-methyl-N-[(3-methylphenyl)methyl]-2-piperidin-4-ylsulfanylethanamine
SMILESCc1cccc(CN(C)CCSC2CCNCC2)c1
InChIInChI=1S/C16H26N2S/c1-14-4-3-5-15(12-14)13-18(2)10-11-19-16-6-8-17-9-7-16/h3-5,12,16-17H,6-11,13H2,1-2H3
InChIKeyACPNXAAUTRDRCY-UHFFFAOYSA-N
XLogP2.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3-methylphenyl)methyl]-2-piperidin-4-ylsulfanylethanamine?
The IUPAC name of N-methyl-N-[(3-methylphenyl)methyl]-2-piperidin-4-ylsulfanylethanamine (CID 114628337) is N-methyl-N-[(3-methylphenyl)methyl]-2-piperidin-4-ylsulfanylethanamine.
What is the SMILES notation for N-methyl-N-[(3-methylphenyl)methyl]-2-piperidin-4-ylsulfanylethanamine?
The canonical SMILES for N-methyl-N-[(3-methylphenyl)methyl]-2-piperidin-4-ylsulfanylethanamine is Cc1cccc(CN(C)CCSC2CCNCC2)c1.
What is the InChIKey of N-methyl-N-[(3-methylphenyl)methyl]-2-piperidin-4-ylsulfanylethanamine?
The InChIKey is ACPNXAAUTRDRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-14-4-3-5-15(12-14)13-18(2)10-11-19-16-6-8-17-9-7-16/h3-5,12,16-17H,6-11,13H2,1-2H3.
What are the key properties of N-methyl-N-[(3-methylphenyl)methyl]-2-piperidin-4-ylsulfanylethanamine?
N-methyl-N-[(3-methylphenyl)methyl]-2-piperidin-4-ylsulfanylethanamine has a molecular weight of 278.46 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3-methylphenyl)methyl]-2-piperidin-4-ylsulfanylethanamine is sourced from PubChem (CID 114628337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).