2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine

C9H15NO — CID 143559950

IUPAC2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine
SMILESC=C(C)/C=C\C(=C)OCCN
InChIInChI=1S/C9H15NO/c1-8(2)4-5-9(3)11-7-6-10/h4-5H,1,3,6-7,10H2,2H3/b5-4-
InChIKeyWGDRYCTZJRPDPK-PLNGDYQASA-N
MW153.22 g/mol
LogP1.61
Rot. Bonds5

About 2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine

2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine (PubChem CID 143559950) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine.

Molecular Properties

Compound Name2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine
PubChem CID143559950
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine
SMILESC=C(C)/C=C\C(=C)OCCN
InChIInChI=1S/C9H15NO/c1-8(2)4-5-9(3)11-7-6-10/h4-5H,1,3,6-7,10H2,2H3/b5-4-
InChIKeyWGDRYCTZJRPDPK-PLNGDYQASA-N
XLogP1.61
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.61
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-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine?
The IUPAC name of 2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine (CID 143559950) is 2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine.
What is the SMILES notation for 2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine?
The canonical SMILES for 2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine is C=C(C)/C=C\C(=C)OCCN.
What is the InChIKey of 2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine?
The InChIKey is WGDRYCTZJRPDPK-PLNGDYQASA-N. The full InChI is InChI=1S/C9H15NO/c1-8(2)4-5-9(3)11-7-6-10/h4-5H,1,3,6-7,10H2,2H3/b5-4-.
What are the key properties of 2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine?
2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine has a molecular weight of 153.22 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxyethanamine is sourced from PubChem (CID 143559950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).