N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine

C10H17NO — CID 145358733

IUPACN-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine
SMILESC=C/C=C(\C=C)OCCNCC
InChIInChI=1S/C10H17NO/c1-4-7-10(5-2)12-9-8-11-6-3/h4-5,7,11H,1-2,6,8-9H2,3H3/b10-7+
InChIKeyXOOAORCHFZWYBS-JXMROGBWSA-N
MW167.25 g/mol
LogP1.87
Rot. Bonds7

About N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine

N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine (PubChem CID 145358733) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine.

Molecular Properties

Compound NameN-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine
PubChem CID145358733
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC NameN-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine
SMILESC=C/C=C(\C=C)OCCNCC
InChIInChI=1S/C10H17NO/c1-4-7-10(5-2)12-9-8-11-6-3/h4-5,7,11H,1-2,6,8-9H2,3H3/b10-7+
InChIKeyXOOAORCHFZWYBS-JXMROGBWSA-N
XLogP1.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine?
The IUPAC name of N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine (CID 145358733) is N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine.
What is the SMILES notation for N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine?
The canonical SMILES for N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine is C=C/C=C(\C=C)OCCNCC.
What is the InChIKey of N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine?
The InChIKey is XOOAORCHFZWYBS-JXMROGBWSA-N. The full InChI is InChI=1S/C10H17NO/c1-4-7-10(5-2)12-9-8-11-6-3/h4-5,7,11H,1-2,6,8-9H2,3H3/b10-7+.
What are the key properties of N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine?
N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine has a molecular weight of 167.25 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine is sourced from PubChem (CID 145358733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).