1-(3-chlorophenyl)-N-methyl-N-(2-piperidin-4-ylsulfanylethyl)ethanamine

C16H25ClN2S — CID 114628582

IUPAC1-(3-chlorophenyl)-N-methyl-N-(2-piperidin-4-ylsulfanylethyl)ethanamine
SMILESCC(c1cccc(Cl)c1)N(C)CCSC1CCNCC1
InChIInChI=1S/C16H25ClN2S/c1-13(14-4-3-5-15(17)12-14)19(2)10-11-20-16-6-8-18-9-7-16/h3-5,12-13,16,18H,6-11H2,1-2H3
InChIKeyWQGWCERFPOGNCR-UHFFFAOYSA-N
MW312.91 g/mol
LogP3.82
Rot. Bonds6

About 1-(3-chlorophenyl)-N-methyl-N-(2-piperidin-4-ylsulfanylethyl)ethanamine

1-(3-chlorophenyl)-N-methyl-N-(2-piperidin-4-ylsulfanylethyl)ethanamine (PubChem CID 114628582) has the molecular formula C16H25ClN2S and a molecular weight of 312.91 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-methyl-N-(2-piperidin-4-ylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-methyl-N-(2-piperidin-4-ylsulfanylethyl)ethanamine
PubChem CID114628582
Molecular FormulaC16H25ClN2S
Molecular Weight312.91 g/mol
Exact Mass312.14
IUPAC Name1-(3-chlorophenyl)-N-methyl-N-(2-piperidin-4-ylsulfanylethyl)ethanamine
SMILESCC(c1cccc(Cl)c1)N(C)CCSC1CCNCC1
InChIInChI=1S/C16H25ClN2S/c1-13(14-4-3-5-15(17)12-14)19(2)10-11-20-16-6-8-18-9-7-16/h3-5,12-13,16,18H,6-11H2,1-2H3
InChIKeyWQGWCERFPOGNCR-UHFFFAOYSA-N
XLogP3.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.91
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-methyl-N-(2-piperidin-4-ylsulfanylethyl)ethanamine?
The IUPAC name of 1-(3-chlorophenyl)-N-methyl-N-(2-piperidin-4-ylsulfanylethyl)ethanamine (CID 114628582) is 1-(3-chlorophenyl)-N-methyl-N-(2-piperidin-4-ylsulfanylethyl)ethanamine.
What is the SMILES notation for 1-(3-chlorophenyl)-N-methyl-N-(2-piperidin-4-ylsulfanylethyl)ethanamine?
The canonical SMILES for 1-(3-chlorophenyl)-N-methyl-N-(2-piperidin-4-ylsulfanylethyl)ethanamine is CC(c1cccc(Cl)c1)N(C)CCSC1CCNCC1.
What is the InChIKey of 1-(3-chlorophenyl)-N-methyl-N-(2-piperidin-4-ylsulfanylethyl)ethanamine?
The InChIKey is WQGWCERFPOGNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2S/c1-13(14-4-3-5-15(17)12-14)19(2)10-11-20-16-6-8-18-9-7-16/h3-5,12-13,16,18H,6-11H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-N-methyl-N-(2-piperidin-4-ylsulfanylethyl)ethanamine?
1-(3-chlorophenyl)-N-methyl-N-(2-piperidin-4-ylsulfanylethyl)ethanamine has a molecular weight of 312.91 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-methyl-N-(2-piperidin-4-ylsulfanylethyl)ethanamine is sourced from PubChem (CID 114628582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).