N-methyl-N-(3-piperidin-1-ylpropyl)-2-propan-2-ylsulfanylaniline

C18H30N2S — CID 3056527

IUPACN-methyl-N-(3-piperidin-1-ylpropyl)-2-propan-2-ylsulfanylaniline
SMILESCC(C)Sc1ccccc1N(C)CCCN1CCCCC1
InChIInChI=1S/C18H30N2S/c1-16(2)21-18-11-6-5-10-17(18)19(3)12-9-15-20-13-7-4-8-14-20/h5-6,10-11,16H,4,7-9,12-15H2,1-3H3
InChIKeyBJIKUOYJEUOUQU-UHFFFAOYSA-N
MW306.52 g/mol
LogP4.50
Rot. Bonds7

About N-methyl-N-(3-piperidin-1-ylpropyl)-2-propan-2-ylsulfanylaniline

N-methyl-N-(3-piperidin-1-ylpropyl)-2-propan-2-ylsulfanylaniline (PubChem CID 3056527) has the molecular formula C18H30N2S and a molecular weight of 306.52 g/mol. Its IUPAC name is N-methyl-N-(3-piperidin-1-ylpropyl)-2-propan-2-ylsulfanylaniline.

Molecular Properties

Compound NameN-methyl-N-(3-piperidin-1-ylpropyl)-2-propan-2-ylsulfanylaniline
PubChem CID3056527
Molecular FormulaC18H30N2S
Molecular Weight306.52 g/mol
Exact Mass306.21
IUPAC NameN-methyl-N-(3-piperidin-1-ylpropyl)-2-propan-2-ylsulfanylaniline
SMILESCC(C)Sc1ccccc1N(C)CCCN1CCCCC1
InChIInChI=1S/C18H30N2S/c1-16(2)21-18-11-6-5-10-17(18)19(3)12-9-15-20-13-7-4-8-14-20/h5-6,10-11,16H,4,7-9,12-15H2,1-3H3
InChIKeyBJIKUOYJEUOUQU-UHFFFAOYSA-N
XLogP4.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.52
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(3-piperidin-1-ylpropyl)-2-propan-2-ylsulfanylaniline?
The IUPAC name of N-methyl-N-(3-piperidin-1-ylpropyl)-2-propan-2-ylsulfanylaniline (CID 3056527) is N-methyl-N-(3-piperidin-1-ylpropyl)-2-propan-2-ylsulfanylaniline.
What is the SMILES notation for N-methyl-N-(3-piperidin-1-ylpropyl)-2-propan-2-ylsulfanylaniline?
The canonical SMILES for N-methyl-N-(3-piperidin-1-ylpropyl)-2-propan-2-ylsulfanylaniline is CC(C)Sc1ccccc1N(C)CCCN1CCCCC1.
What is the InChIKey of N-methyl-N-(3-piperidin-1-ylpropyl)-2-propan-2-ylsulfanylaniline?
The InChIKey is BJIKUOYJEUOUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2S/c1-16(2)21-18-11-6-5-10-17(18)19(3)12-9-15-20-13-7-4-8-14-20/h5-6,10-11,16H,4,7-9,12-15H2,1-3H3.
What are the key properties of N-methyl-N-(3-piperidin-1-ylpropyl)-2-propan-2-ylsulfanylaniline?
N-methyl-N-(3-piperidin-1-ylpropyl)-2-propan-2-ylsulfanylaniline has a molecular weight of 306.52 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3-piperidin-1-ylpropyl)-2-propan-2-ylsulfanylaniline is sourced from PubChem (CID 3056527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).