N-ethyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyethanamine

C11H19NO — CID 143864896

IUPACN-ethyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyethanamine
SMILESC=C/C(C)=C(\C=C)OCCNCC
InChIInChI=1S/C11H19NO/c1-5-10(4)11(6-2)13-9-8-12-7-3/h5-6,12H,1-2,7-9H2,3-4H3/b11-10+
InChIKeyTVCHURRPWRVKTO-ZHACJKMWSA-N
MW181.28 g/mol
LogP2.26
Rot. Bonds7

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

N-ethyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyethanamine (PubChem CID 143864896) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is N-ethyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyethanamine.

Molecular Properties

Compound NameN-ethyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyethanamine
PubChem CID143864896
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC NameN-ethyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyethanamine
SMILESC=C/C(C)=C(\C=C)OCCNCC
InChIInChI=1S/C11H19NO/c1-5-10(4)11(6-2)13-9-8-12-7-3/h5-6,12H,1-2,7-9H2,3-4H3/b11-10+
InChIKeyTVCHURRPWRVKTO-ZHACJKMWSA-N
XLogP2.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.26
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)-4-methylhexa-1,3,5-trien-3-yl]oxyethanamine?
The IUPAC name of N-ethyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyethanamine (CID 143864896) is N-ethyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyethanamine.
What is the SMILES notation for N-ethyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyethanamine?
The canonical SMILES for N-ethyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyethanamine is C=C/C(C)=C(\C=C)OCCNCC.
What is the InChIKey of N-ethyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyethanamine?
The InChIKey is TVCHURRPWRVKTO-ZHACJKMWSA-N. The full InChI is InChI=1S/C11H19NO/c1-5-10(4)11(6-2)13-9-8-12-7-3/h5-6,12H,1-2,7-9H2,3-4H3/b11-10+.
What are the key properties of N-ethyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyethanamine?
N-ethyl-2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]oxyethanamine has a molecular weight of 181.28 g/mol, XLogP of 2.26, 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)-4-methylhexa-1,3,5-trien-3-yl]oxyethanamine is sourced from PubChem (CID 143864896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).