2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethanamine

C10H17NO — CID 153378055

IUPAC2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethanamine
SMILESC=C/C(C)=C(/OCCN)C(=C)C
InChIInChI=1S/C10H17NO/c1-5-9(4)10(8(2)3)12-7-6-11/h5H,1-2,6-7,11H2,3-4H3/b10-9+
InChIKeyKXBRASDCSBDMEX-MDZDMXLPSA-N
MW167.25 g/mol
LogP2.00
Rot. Bonds5

About 2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethanamine

2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethanamine (PubChem CID 153378055) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethanamine.

Molecular Properties

Compound Name2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethanamine
PubChem CID153378055
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethanamine
SMILESC=C/C(C)=C(/OCCN)C(=C)C
InChIInChI=1S/C10H17NO/c1-5-9(4)10(8(2)3)12-7-6-11/h5H,1-2,6-7,11H2,3-4H3/b10-9+
InChIKeyKXBRASDCSBDMEX-MDZDMXLPSA-N
XLogP2.00
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethanamine?
The IUPAC name of 2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethanamine (CID 153378055) is 2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethanamine.
What is the SMILES notation for 2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethanamine?
The canonical SMILES for 2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethanamine is C=C/C(C)=C(/OCCN)C(=C)C.
What is the InChIKey of 2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethanamine?
The InChIKey is KXBRASDCSBDMEX-MDZDMXLPSA-N. The full InChI is InChI=1S/C10H17NO/c1-5-9(4)10(8(2)3)12-7-6-11/h5H,1-2,6-7,11H2,3-4H3/b10-9+.
What are the key properties of 2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethanamine?
2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethanamine has a molecular weight of 167.25 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]oxyethanamine is sourced from PubChem (CID 153378055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).