N-methyl-1-[3-(oxan-2-ylmethylsulfanyl)phenyl]methanamine

C14H21NOS — CID 66346845

IUPACN-methyl-1-[3-(oxan-2-ylmethylsulfanyl)phenyl]methanamine
SMILESCNCc1cccc(SCC2CCCCO2)c1
InChIInChI=1S/C14H21NOS/c1-15-10-12-5-4-7-14(9-12)17-11-13-6-2-3-8-16-13/h4-5,7,9,13,15H,2-3,6,8,10-11H2,1H3
InChIKeyDDWJTDRKHIWXOC-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.07
Rot. Bonds5

About N-methyl-1-[3-(oxan-2-ylmethylsulfanyl)phenyl]methanamine

N-methyl-1-[3-(oxan-2-ylmethylsulfanyl)phenyl]methanamine (PubChem CID 66346845) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is N-methyl-1-[3-(oxan-2-ylmethylsulfanyl)phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-(oxan-2-ylmethylsulfanyl)phenyl]methanamine
PubChem CID66346845
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC NameN-methyl-1-[3-(oxan-2-ylmethylsulfanyl)phenyl]methanamine
SMILESCNCc1cccc(SCC2CCCCO2)c1
InChIInChI=1S/C14H21NOS/c1-15-10-12-5-4-7-14(9-12)17-11-13-6-2-3-8-16-13/h4-5,7,9,13,15H,2-3,6,8,10-11H2,1H3
InChIKeyDDWJTDRKHIWXOC-UHFFFAOYSA-N
XLogP3.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(oxan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66349440
N-methyl-1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]methanamine
CID 102901176
1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylmethanamine
CID 106496521
1-(3-cyclohexylsulfanylphenyl)-N-methylmethanamine
CID 66349185
2-methoxy-N-[[3-[2-(oxolan-2-yl)ethylsulfanyl]phenyl]methyl]ethanamine
CID 66348148
4-(oxan-2-ylmethylsulfanyl)aniline
CID 43299346
N-methyl-1-[3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]phenyl]methanamine
CID 107914261
2-[3-(methylaminomethyl)phenyl]sulfanylethanol
CID 66348986
N-methyl-1-[3-(2-methylbutylsulfanyl)phenyl]methanamine
CID 66349587
2-methyl-N-[[2-methyl-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine
CID 106496534
N-[[3-fluoro-5-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]ethanamine
CID 106534270
4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile
CID 66356239

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-(oxan-2-ylmethylsulfanyl)phenyl]methanamine?
The IUPAC name of N-methyl-1-[3-(oxan-2-ylmethylsulfanyl)phenyl]methanamine (CID 66346845) is N-methyl-1-[3-(oxan-2-ylmethylsulfanyl)phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[3-(oxan-2-ylmethylsulfanyl)phenyl]methanamine?
The canonical SMILES for N-methyl-1-[3-(oxan-2-ylmethylsulfanyl)phenyl]methanamine is CNCc1cccc(SCC2CCCCO2)c1.
What is the InChIKey of N-methyl-1-[3-(oxan-2-ylmethylsulfanyl)phenyl]methanamine?
The InChIKey is DDWJTDRKHIWXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-15-10-12-5-4-7-14(9-12)17-11-13-6-2-3-8-16-13/h4-5,7,9,13,15H,2-3,6,8,10-11H2,1H3.
What are the key properties of N-methyl-1-[3-(oxan-2-ylmethylsulfanyl)phenyl]methanamine?
N-methyl-1-[3-(oxan-2-ylmethylsulfanyl)phenyl]methanamine has a molecular weight of 251.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-(oxan-2-ylmethylsulfanyl)phenyl]methanamine is sourced from PubChem (CID 66346845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).