1-[3-(2-ethylhexylsulfanyl)phenyl]-N-methylmethanamine

C16H27NS — CID 66348605

IUPAC1-[3-(2-ethylhexylsulfanyl)phenyl]-N-methylmethanamine
SMILESCCCCC(CC)CSc1cccc(CNC)c1
InChIInChI=1S/C16H27NS/c1-4-6-8-14(5-2)13-18-16-10-7-9-15(11-16)12-17-3/h7,9-11,14,17H,4-6,8,12-13H2,1-3H3
InChIKeyXYPPZXWWVDOQPJ-UHFFFAOYSA-N
MW265.47 g/mol
LogP4.71
Rot. Bonds9

About 1-[3-(2-ethylhexylsulfanyl)phenyl]-N-methylmethanamine

1-[3-(2-ethylhexylsulfanyl)phenyl]-N-methylmethanamine (PubChem CID 66348605) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is 1-[3-(2-ethylhexylsulfanyl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(2-ethylhexylsulfanyl)phenyl]-N-methylmethanamine
PubChem CID66348605
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC Name1-[3-(2-ethylhexylsulfanyl)phenyl]-N-methylmethanamine
SMILESCCCCC(CC)CSc1cccc(CNC)c1
InChIInChI=1S/C16H27NS/c1-4-6-8-14(5-2)13-18-16-10-7-9-15(11-16)12-17-3/h7,9-11,14,17H,4-6,8,12-13H2,1-3H3
InChIKeyXYPPZXWWVDOQPJ-UHFFFAOYSA-N
XLogP4.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.47
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-1-[3-(2-methylbutylsulfanyl)phenyl]methanamine
CID 66349587
1-[3-(2-ethylhexylsulfanyl)phenyl]ethanol
CID 64665322
N-methyl-1-[3-(3-methylbutylsulfanyl)phenyl]methanamine
CID 66347042
4-[3-(methylaminomethyl)phenyl]sulfanylbutanenitrile
CID 66356239
2-[3-(methylaminomethyl)phenyl]sulfanylethanol
CID 66348986
4-(2-ethylhexylsulfanyl)phenol
CID 63428168
N-[[3-(2-methylpentylsulfanyl)phenyl]methyl]ethanamine
CID 66347067
[1-(3-bromophenyl)sulfanyl-4-ethyloctan-2-yl]hydrazine
CID 105238335
1-(3-but-2-enylsulfanylphenyl)-N-methylmethanamine
CID 77126312
1-(3-but-3-enylsulfanylphenyl)-N-methylmethanamine
CID 66347044
1-[3-[(4-fluorophenyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 66356452
N-[(3-pentylsulfanylphenyl)methyl]ethanamine
CID 66348037

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-ethylhexylsulfanyl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-(2-ethylhexylsulfanyl)phenyl]-N-methylmethanamine (CID 66348605) is 1-[3-(2-ethylhexylsulfanyl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(2-ethylhexylsulfanyl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(2-ethylhexylsulfanyl)phenyl]-N-methylmethanamine is CCCCC(CC)CSc1cccc(CNC)c1.
What is the InChIKey of 1-[3-(2-ethylhexylsulfanyl)phenyl]-N-methylmethanamine?
The InChIKey is XYPPZXWWVDOQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS/c1-4-6-8-14(5-2)13-18-16-10-7-9-15(11-16)12-17-3/h7,9-11,14,17H,4-6,8,12-13H2,1-3H3.
What are the key properties of 1-[3-(2-ethylhexylsulfanyl)phenyl]-N-methylmethanamine?
1-[3-(2-ethylhexylsulfanyl)phenyl]-N-methylmethanamine has a molecular weight of 265.47 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethylhexylsulfanyl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 66348605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).