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

C9H17NO — CID 143143857

IUPAC2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;molecular hydrogen
SMILESC=C/C=C(\C=C)OCCNC.[H][H]
InChIInChI=1S/C9H15NO.H2/c1-4-6-9(5-2)11-8-7-10-3;/h4-6,10H,1-2,7-8H2,3H3;1H/b9-6+;
InChIKeyPOKYUIZQDFYCIR-MLBSPLJJSA-N
MW155.24 g/mol
LogP1.72
Rot. Bonds6

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

2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;molecular hydrogen (PubChem CID 143143857) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;molecular hydrogen.

Molecular Properties

Compound Name2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;molecular hydrogen
PubChem CID143143857
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;molecular hydrogen
SMILESC=C/C=C(\C=C)OCCNC.[H][H]
InChIInChI=1S/C9H15NO.H2/c1-4-6-9(5-2)11-8-7-10-3;/h4-6,10H,1-2,7-8H2,3H3;1H/b9-6+;
InChIKeyPOKYUIZQDFYCIR-MLBSPLJJSA-N
XLogP1.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.72
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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Related Compounds

2-[(3Z)-4-chloro-2-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine
CID 153377787
2-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]oxy-N-methylethanamine
CID 178011507
2-buta-1,3-dien-2-yloxy-N-methylethanamine
CID 21937394
2-buta-1,3-dien-2-yloxy-N-(2-buta-1,3-dien-2-yloxyethyl)ethanamine
CID 57764963
2-but-2-enoxy-N-ethylethanamine
CID 76940140
3-Cyclohepta-1,3,4,6-tetraen-1-yloxyazetidine
CID 90780488
6-Methyl-7-prop-1-enyl-2,3,4,5-tetrahydro-1,4-oxazepine
CID 91166624
N-methyl-2-penta-2,4-dien-2-yloxyethanamine
CID 123747746
N-(2-hexa-2,4-dien-2-yloxyethyl)propan-1-amine
CID 123924894
N-[(6-methylidenepyran-2-yl)methyl]ethanamine
CID 129313632
2-[(Z)-4-ethoxybut-2-enoxy]-N-methylethanamine
CID 134351983
2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine
CID 138730039

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;molecular hydrogen?
The IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;molecular hydrogen (CID 143143857) is 2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;molecular hydrogen.
What is the SMILES notation for 2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;molecular hydrogen?
The canonical SMILES for 2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;molecular hydrogen is C=C/C=C(\C=C)OCCNC.[H][H].
What is the InChIKey of 2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;molecular hydrogen?
The InChIKey is POKYUIZQDFYCIR-MLBSPLJJSA-N. The full InChI is InChI=1S/C9H15NO.H2/c1-4-6-9(5-2)11-8-7-10-3;/h4-6,10H,1-2,7-8H2,3H3;1H/b9-6+;.
What are the key properties of 2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;molecular hydrogen?
2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;molecular hydrogen has a molecular weight of 155.24 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-hexa-1,3,5-trien-3-yl]oxy-N-methylethanamine;molecular hydrogen is sourced from PubChem (CID 143143857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).