2-[(5Z)-4-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-yl]oxyethanamine

C12H19NO — CID 170244709

IUPAC2-[(5Z)-4-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-yl]oxyethanamine
SMILESC=C(/C=C(\C=C/C)/C=C/C)OCCN
InChIInChI=1S/C12H19NO/c1-4-6-12(7-5-2)10-11(3)14-9-8-13/h4-7,10H,3,8-9,13H2,1-2H3/b6-4-,7-5+,12-10+
InChIKeyDSAQTCHKKARFCS-CEQKKUOMSA-N
MW193.29 g/mol
LogP2.55
Rot. Bonds6

About 2-[(5Z)-4-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-yl]oxyethanamine

2-[(5Z)-4-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-yl]oxyethanamine (PubChem CID 170244709) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 2-[(5Z)-4-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-yl]oxyethanamine.

Molecular Properties

Compound Name2-[(5Z)-4-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-yl]oxyethanamine
PubChem CID170244709
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name2-[(5Z)-4-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-yl]oxyethanamine
SMILESC=C(/C=C(\C=C/C)/C=C/C)OCCN
InChIInChI=1S/C12H19NO/c1-4-6-12(7-5-2)10-11(3)14-9-8-13/h4-7,10H,3,8-9,13H2,1-2H3/b6-4-,7-5+,12-10+
InChIKeyDSAQTCHKKARFCS-CEQKKUOMSA-N
XLogP2.55
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.55
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-[(5Z)-4-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-yl]oxyethanamine?
The IUPAC name of 2-[(5Z)-4-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-yl]oxyethanamine (CID 170244709) is 2-[(5Z)-4-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-yl]oxyethanamine.
What is the SMILES notation for 2-[(5Z)-4-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-yl]oxyethanamine?
The canonical SMILES for 2-[(5Z)-4-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-yl]oxyethanamine is C=C(/C=C(\C=C/C)/C=C/C)OCCN.
What is the InChIKey of 2-[(5Z)-4-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-yl]oxyethanamine?
The InChIKey is DSAQTCHKKARFCS-CEQKKUOMSA-N. The full InChI is InChI=1S/C12H19NO/c1-4-6-12(7-5-2)10-11(3)14-9-8-13/h4-7,10H,3,8-9,13H2,1-2H3/b6-4-,7-5+,12-10+.
What are the key properties of 2-[(5Z)-4-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-yl]oxyethanamine?
2-[(5Z)-4-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-yl]oxyethanamine has a molecular weight of 193.29 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-4-[(E)-prop-1-enyl]hepta-1,3,5-trien-2-yl]oxyethanamine is sourced from PubChem (CID 170244709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).