ethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine

C13H25NO — CID 142116756

IUPACethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine
SMILESC=C/C=C(\C=C)OCCN(C)CC.CC
InChIInChI=1S/C11H19NO.C2H6/c1-5-8-11(6-2)13-10-9-12(4)7-3;1-2/h5-6,8H,1-2,7,9-10H2,3-4H3;1-2H3/b11-8+;
InChIKeyTYYXQLMEHPRPIQ-YGCVIUNWSA-N
MW211.35 g/mol
LogP3.24
Rot. Bonds7

About ethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine

ethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine (PubChem CID 142116756) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is ethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine.

Molecular Properties

Compound Nameethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine
PubChem CID142116756
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Nameethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine
SMILESC=C/C=C(\C=C)OCCN(C)CC.CC
InChIInChI=1S/C11H19NO.C2H6/c1-5-8-11(6-2)13-10-9-12(4)7-3;1-2/h5-6,8H,1-2,7,9-10H2,3-4H3;1-2H3/b11-8+;
InChIKeyTYYXQLMEHPRPIQ-YGCVIUNWSA-N
XLogP3.24
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
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 ethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine?
The IUPAC name of ethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine (CID 142116756) is ethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine.
What is the SMILES notation for ethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine?
The canonical SMILES for ethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine is C=C/C=C(\C=C)OCCN(C)CC.CC.
What is the InChIKey of ethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine?
The InChIKey is TYYXQLMEHPRPIQ-YGCVIUNWSA-N. The full InChI is InChI=1S/C11H19NO.C2H6/c1-5-8-11(6-2)13-10-9-12(4)7-3;1-2/h5-6,8H,1-2,7,9-10H2,3-4H3;1-2H3/b11-8+;.
What are the key properties of ethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine?
ethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine has a molecular weight of 211.35 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine is sourced from PubChem (CID 142116756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).