3-ethyl-N-[[5-(2-methyl-2-methylsulfanylpropyl)-1,2-oxazol-3-yl]methyl]hex-5-en-1-amine

C17H30N2OS — CID 134232426

IUPAC3-ethyl-N-[[5-(2-methyl-2-methylsulfanylpropyl)-1,2-oxazol-3-yl]methyl]hex-5-en-1-amine
SMILESC=CCC(CC)CCNCc1cc(CC(C)(C)SC)on1
InChIInChI=1S/C17H30N2OS/c1-6-8-14(7-2)9-10-18-13-15-11-16(20-19-15)12-17(3,4)21-5/h6,11,14,18H,1,7-10,12-13H2,2-5H3
InChIKeyXNWIKYIZUJZQEF-UHFFFAOYSA-N
MW310.51 g/mol
LogP4.44
Rot. Bonds11

About 3-ethyl-N-[[5-(2-methyl-2-methylsulfanylpropyl)-1,2-oxazol-3-yl]methyl]hex-5-en-1-amine

3-ethyl-N-[[5-(2-methyl-2-methylsulfanylpropyl)-1,2-oxazol-3-yl]methyl]hex-5-en-1-amine (PubChem CID 134232426) has the molecular formula C17H30N2OS and a molecular weight of 310.51 g/mol. Its IUPAC name is 3-ethyl-N-[[5-(2-methyl-2-methylsulfanylpropyl)-1,2-oxazol-3-yl]methyl]hex-5-en-1-amine.

Molecular Properties

Compound Name3-ethyl-N-[[5-(2-methyl-2-methylsulfanylpropyl)-1,2-oxazol-3-yl]methyl]hex-5-en-1-amine
PubChem CID134232426
Molecular FormulaC17H30N2OS
Molecular Weight310.51 g/mol
Exact Mass310.21
IUPAC Name3-ethyl-N-[[5-(2-methyl-2-methylsulfanylpropyl)-1,2-oxazol-3-yl]methyl]hex-5-en-1-amine
SMILESC=CCC(CC)CCNCc1cc(CC(C)(C)SC)on1
InChIInChI=1S/C17H30N2OS/c1-6-8-14(7-2)9-10-18-13-15-11-16(20-19-15)12-17(3,4)21-5/h6,11,14,18H,1,7-10,12-13H2,2-5H3
InChIKeyXNWIKYIZUJZQEF-UHFFFAOYSA-N
XLogP4.44
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[[5-(2-methyl-2-methylsulfanylpropyl)-1,2-oxazol-3-yl]methyl]hex-5-en-1-amine?
The IUPAC name of 3-ethyl-N-[[5-(2-methyl-2-methylsulfanylpropyl)-1,2-oxazol-3-yl]methyl]hex-5-en-1-amine (CID 134232426) is 3-ethyl-N-[[5-(2-methyl-2-methylsulfanylpropyl)-1,2-oxazol-3-yl]methyl]hex-5-en-1-amine.
What is the SMILES notation for 3-ethyl-N-[[5-(2-methyl-2-methylsulfanylpropyl)-1,2-oxazol-3-yl]methyl]hex-5-en-1-amine?
The canonical SMILES for 3-ethyl-N-[[5-(2-methyl-2-methylsulfanylpropyl)-1,2-oxazol-3-yl]methyl]hex-5-en-1-amine is C=CCC(CC)CCNCc1cc(CC(C)(C)SC)on1.
What is the InChIKey of 3-ethyl-N-[[5-(2-methyl-2-methylsulfanylpropyl)-1,2-oxazol-3-yl]methyl]hex-5-en-1-amine?
The InChIKey is XNWIKYIZUJZQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2OS/c1-6-8-14(7-2)9-10-18-13-15-11-16(20-19-15)12-17(3,4)21-5/h6,11,14,18H,1,7-10,12-13H2,2-5H3.
What are the key properties of 3-ethyl-N-[[5-(2-methyl-2-methylsulfanylpropyl)-1,2-oxazol-3-yl]methyl]hex-5-en-1-amine?
3-ethyl-N-[[5-(2-methyl-2-methylsulfanylpropyl)-1,2-oxazol-3-yl]methyl]hex-5-en-1-amine has a molecular weight of 310.51 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[[5-(2-methyl-2-methylsulfanylpropyl)-1,2-oxazol-3-yl]methyl]hex-5-en-1-amine is sourced from PubChem (CID 134232426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).