(3S)-3-ethyl-N-methyl-2-(2-methylsulfanylbutyl)heptan-1-amine

C15H33NS — CID 174077173

IUPAC(3S)-3-ethyl-N-methyl-2-(2-methylsulfanylbutyl)heptan-1-amine
SMILESCCCC[C@H](CC)C(CNC)CC(CC)SC
InChIInChI=1S/C15H33NS/c1-6-9-10-13(7-2)14(12-16-4)11-15(8-3)17-5/h13-16H,6-12H2,1-5H3/t13-,14?,15?/m0/s1
InChIKeyZEMZBFPNURXSIV-NFOMZHRRSA-N
MW259.50 g/mol
LogP4.57
Rot. Bonds11

About (3S)-3-ethyl-N-methyl-2-(2-methylsulfanylbutyl)heptan-1-amine

(3S)-3-ethyl-N-methyl-2-(2-methylsulfanylbutyl)heptan-1-amine (PubChem CID 174077173) has the molecular formula C15H33NS and a molecular weight of 259.50 g/mol. Its IUPAC name is (3S)-3-ethyl-N-methyl-2-(2-methylsulfanylbutyl)heptan-1-amine.

Molecular Properties

Compound Name(3S)-3-ethyl-N-methyl-2-(2-methylsulfanylbutyl)heptan-1-amine
PubChem CID174077173
Molecular FormulaC15H33NS
Molecular Weight259.50 g/mol
Exact Mass259.23
IUPAC Name(3S)-3-ethyl-N-methyl-2-(2-methylsulfanylbutyl)heptan-1-amine
SMILESCCCC[C@H](CC)C(CNC)CC(CC)SC
InChIInChI=1S/C15H33NS/c1-6-9-10-13(7-2)14(12-16-4)11-15(8-3)17-5/h13-16H,6-12H2,1-5H3/t13-,14?,15?/m0/s1
InChIKeyZEMZBFPNURXSIV-NFOMZHRRSA-N
XLogP4.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.50
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-N-methyl-2-(2-methylsulfanylbutyl)heptan-1-amine?
The IUPAC name of (3S)-3-ethyl-N-methyl-2-(2-methylsulfanylbutyl)heptan-1-amine (CID 174077173) is (3S)-3-ethyl-N-methyl-2-(2-methylsulfanylbutyl)heptan-1-amine.
What is the SMILES notation for (3S)-3-ethyl-N-methyl-2-(2-methylsulfanylbutyl)heptan-1-amine?
The canonical SMILES for (3S)-3-ethyl-N-methyl-2-(2-methylsulfanylbutyl)heptan-1-amine is CCCC[C@H](CC)C(CNC)CC(CC)SC.
What is the InChIKey of (3S)-3-ethyl-N-methyl-2-(2-methylsulfanylbutyl)heptan-1-amine?
The InChIKey is ZEMZBFPNURXSIV-NFOMZHRRSA-N. The full InChI is InChI=1S/C15H33NS/c1-6-9-10-13(7-2)14(12-16-4)11-15(8-3)17-5/h13-16H,6-12H2,1-5H3/t13-,14?,15?/m0/s1.
What are the key properties of (3S)-3-ethyl-N-methyl-2-(2-methylsulfanylbutyl)heptan-1-amine?
(3S)-3-ethyl-N-methyl-2-(2-methylsulfanylbutyl)heptan-1-amine has a molecular weight of 259.50 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-N-methyl-2-(2-methylsulfanylbutyl)heptan-1-amine is sourced from PubChem (CID 174077173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).