(3E,5E)-3,6-dimethyl-N-(2-methylsulfanylpropyl)octa-3,5-dien-2-amine

C14H27NS — CID 89291986

IUPAC(3E,5E)-3,6-dimethyl-N-(2-methylsulfanylpropyl)octa-3,5-dien-2-amine
SMILESCC/C(C)=C/C=C(\C)C(C)NCC(C)SC
InChIInChI=1S/C14H27NS/c1-7-11(2)8-9-12(3)14(5)15-10-13(4)16-6/h8-9,13-15H,7,10H2,1-6H3/b11-8+,12-9+
InChIKeyKQYFTJSDBBPHFM-HZOWPXDZSA-N
MW241.44 g/mol
LogP4.02
Rot. Bonds7

About (3E,5E)-3,6-dimethyl-N-(2-methylsulfanylpropyl)octa-3,5-dien-2-amine

(3E,5E)-3,6-dimethyl-N-(2-methylsulfanylpropyl)octa-3,5-dien-2-amine (PubChem CID 89291986) has the molecular formula C14H27NS and a molecular weight of 241.44 g/mol. Its IUPAC name is (3E,5E)-3,6-dimethyl-N-(2-methylsulfanylpropyl)octa-3,5-dien-2-amine.

Molecular Properties

Compound Name(3E,5E)-3,6-dimethyl-N-(2-methylsulfanylpropyl)octa-3,5-dien-2-amine
PubChem CID89291986
Molecular FormulaC14H27NS
Molecular Weight241.44 g/mol
Exact Mass241.19
IUPAC Name(3E,5E)-3,6-dimethyl-N-(2-methylsulfanylpropyl)octa-3,5-dien-2-amine
SMILESCC/C(C)=C/C=C(\C)C(C)NCC(C)SC
InChIInChI=1S/C14H27NS/c1-7-11(2)8-9-12(3)14(5)15-10-13(4)16-6/h8-9,13-15H,7,10H2,1-6H3/b11-8+,12-9+
InChIKeyKQYFTJSDBBPHFM-HZOWPXDZSA-N
XLogP4.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,6-dimethyl-N-(2-methylsulfanylpropyl)octa-3,5-dien-2-amine?
The IUPAC name of (3E,5E)-3,6-dimethyl-N-(2-methylsulfanylpropyl)octa-3,5-dien-2-amine (CID 89291986) is (3E,5E)-3,6-dimethyl-N-(2-methylsulfanylpropyl)octa-3,5-dien-2-amine.
What is the SMILES notation for (3E,5E)-3,6-dimethyl-N-(2-methylsulfanylpropyl)octa-3,5-dien-2-amine?
The canonical SMILES for (3E,5E)-3,6-dimethyl-N-(2-methylsulfanylpropyl)octa-3,5-dien-2-amine is CC/C(C)=C/C=C(\C)C(C)NCC(C)SC.
What is the InChIKey of (3E,5E)-3,6-dimethyl-N-(2-methylsulfanylpropyl)octa-3,5-dien-2-amine?
The InChIKey is KQYFTJSDBBPHFM-HZOWPXDZSA-N. The full InChI is InChI=1S/C14H27NS/c1-7-11(2)8-9-12(3)14(5)15-10-13(4)16-6/h8-9,13-15H,7,10H2,1-6H3/b11-8+,12-9+.
What are the key properties of (3E,5E)-3,6-dimethyl-N-(2-methylsulfanylpropyl)octa-3,5-dien-2-amine?
(3E,5E)-3,6-dimethyl-N-(2-methylsulfanylpropyl)octa-3,5-dien-2-amine has a molecular weight of 241.44 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,6-dimethyl-N-(2-methylsulfanylpropyl)octa-3,5-dien-2-amine is sourced from PubChem (CID 89291986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).