N-methyl-1-[4-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine

C17H21NS — CID 55112738

IUPACN-methyl-1-[4-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine
SMILESCNC(C)c1ccc(SCc2cccc(C)c2)cc1
InChIInChI=1S/C17H21NS/c1-13-5-4-6-15(11-13)12-19-17-9-7-16(8-10-17)14(2)18-3/h4-11,14,18H,12H2,1-3H3
InChIKeyZZNZLUMNSUEJQH-UHFFFAOYSA-N
MW271.43 g/mol
LogP4.57
Rot. Bonds5

About N-methyl-1-[4-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine

N-methyl-1-[4-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine (PubChem CID 55112738) has the molecular formula C17H21NS and a molecular weight of 271.43 g/mol. Its IUPAC name is N-methyl-1-[4-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine.

Molecular Properties

Compound NameN-methyl-1-[4-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine
PubChem CID55112738
Molecular FormulaC17H21NS
Molecular Weight271.43 g/mol
Exact Mass271.14
IUPAC NameN-methyl-1-[4-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine
SMILESCNC(C)c1ccc(SCc2cccc(C)c2)cc1
InChIInChI=1S/C17H21NS/c1-13-5-4-6-15(11-13)12-19-17-9-7-16(8-10-17)14(2)18-3/h4-11,14,18H,12H2,1-3H3
InChIKeyZZNZLUMNSUEJQH-UHFFFAOYSA-N
XLogP4.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]ethanamine
CID 83123426
2-methyl-N-[[3-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66349089
1-[4-[(2,3-dichlorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 107310191
1-(4-ethylphenyl)-N-methyl-2-[(3-methylphenyl)methylsulfanyl]ethanamine
CID 64634181
1-[2-methyl-4-[(3-methylphenyl)methylsulfanyl]phenyl]propan-2-amine
CID 63819534
N-methyl-2-[(3-methylphenyl)methylsulfanyl]pentan-3-amine
CID 64634189
1-(4-ethylphenyl)-N-[2-(3-methylphenyl)ethyl]ethanamine
CID 63477985
1-[4-[(5-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 103050220
1-[4-(2-fluoroethylsulfanyl)phenyl]-N-methylethanamine
CID 80695811
(1R)-1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]propan-1-ol
CID 103939422
1-[3-bromo-4-(3-methylphenyl)sulfanylphenyl]-N-methylethanamine
CID 63534064
1-[3-fluoro-4-[(3-methylphenyl)methylsulfanyl]phenyl]ethanol
CID 63836206

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine?
The IUPAC name of N-methyl-1-[4-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine (CID 55112738) is N-methyl-1-[4-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine.
What is the SMILES notation for N-methyl-1-[4-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine?
The canonical SMILES for N-methyl-1-[4-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine is CNC(C)c1ccc(SCc2cccc(C)c2)cc1.
What is the InChIKey of N-methyl-1-[4-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine?
The InChIKey is ZZNZLUMNSUEJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS/c1-13-5-4-6-15(11-13)12-19-17-9-7-16(8-10-17)14(2)18-3/h4-11,14,18H,12H2,1-3H3.
What are the key properties of N-methyl-1-[4-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine?
N-methyl-1-[4-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine has a molecular weight of 271.43 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine is sourced from PubChem (CID 55112738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).