(2E,5E)-N-(2-ethylsulfanylethyl)-7-methylocta-2,5-dien-1-amine

C13H25NS — CID 146188186

IUPAC(2E,5E)-N-(2-ethylsulfanylethyl)-7-methylocta-2,5-dien-1-amine
SMILESCCSCCNC/C=C/C/C=C/C(C)C
InChIInChI=1S/C13H25NS/c1-4-15-12-11-14-10-8-6-5-7-9-13(2)3/h6-9,13-14H,4-5,10-12H2,1-3H3/b8-6+,9-7+
InChIKeyWTEUGLKDCQJISZ-CDJQDVQCSA-N
MW227.42 g/mol
LogP3.49
Rot. Bonds9

About (2E,5E)-N-(2-ethylsulfanylethyl)-7-methylocta-2,5-dien-1-amine

(2E,5E)-N-(2-ethylsulfanylethyl)-7-methylocta-2,5-dien-1-amine (PubChem CID 146188186) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is (2E,5E)-N-(2-ethylsulfanylethyl)-7-methylocta-2,5-dien-1-amine.

Molecular Properties

Compound Name(2E,5E)-N-(2-ethylsulfanylethyl)-7-methylocta-2,5-dien-1-amine
PubChem CID146188186
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name(2E,5E)-N-(2-ethylsulfanylethyl)-7-methylocta-2,5-dien-1-amine
SMILESCCSCCNC/C=C/C/C=C/C(C)C
InChIInChI=1S/C13H25NS/c1-4-15-12-11-14-10-8-6-5-7-9-13(2)3/h6-9,13-14H,4-5,10-12H2,1-3H3/b8-6+,9-7+
InChIKeyWTEUGLKDCQJISZ-CDJQDVQCSA-N
XLogP3.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,5E)-N-(2-ethylsulfanylethyl)-7-methylocta-2,5-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-N-(2-ethylsulfanylethyl)-7-methylocta-2,5-dien-1-amine?
The IUPAC name of (2E,5E)-N-(2-ethylsulfanylethyl)-7-methylocta-2,5-dien-1-amine (CID 146188186) is (2E,5E)-N-(2-ethylsulfanylethyl)-7-methylocta-2,5-dien-1-amine.
What is the SMILES notation for (2E,5E)-N-(2-ethylsulfanylethyl)-7-methylocta-2,5-dien-1-amine?
The canonical SMILES for (2E,5E)-N-(2-ethylsulfanylethyl)-7-methylocta-2,5-dien-1-amine is CCSCCNC/C=C/C/C=C/C(C)C.
What is the InChIKey of (2E,5E)-N-(2-ethylsulfanylethyl)-7-methylocta-2,5-dien-1-amine?
The InChIKey is WTEUGLKDCQJISZ-CDJQDVQCSA-N. The full InChI is InChI=1S/C13H25NS/c1-4-15-12-11-14-10-8-6-5-7-9-13(2)3/h6-9,13-14H,4-5,10-12H2,1-3H3/b8-6+,9-7+.
What are the key properties of (2E,5E)-N-(2-ethylsulfanylethyl)-7-methylocta-2,5-dien-1-amine?
(2E,5E)-N-(2-ethylsulfanylethyl)-7-methylocta-2,5-dien-1-amine has a molecular weight of 227.42 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-N-(2-ethylsulfanylethyl)-7-methylocta-2,5-dien-1-amine is sourced from PubChem (CID 146188186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).