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

C12H23NO — CID 145358732

IUPACethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine
SMILESC=C/C=C(\C=C)OCCNCC.CC
InChIInChI=1S/C10H17NO.C2H6/c1-4-7-10(5-2)12-9-8-11-6-3;1-2/h4-5,7,11H,1-2,6,8-9H2,3H3;1-2H3/b10-7+;
InChIKeyRSFGMNFXJGEBQD-HCUGZAAXSA-N
MW197.32 g/mol
LogP2.89
Rot. Bonds7

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

ethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine (PubChem CID 145358732) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is ethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine.

Molecular Properties

Compound Nameethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine
PubChem CID145358732
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Nameethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine
SMILESC=C/C=C(\C=C)OCCNCC.CC
InChIInChI=1S/C10H17NO.C2H6/c1-4-7-10(5-2)12-9-8-11-6-3;1-2/h4-5,7,11H,1-2,6,8-9H2,3H3;1-2H3/b10-7+;
InChIKeyRSFGMNFXJGEBQD-HCUGZAAXSA-N
XLogP2.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.89
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
N-ethyl-2-[(E)-4-propan-2-yloxybut-2-enoxy]ethanamine
CID 58451736
2-but-2-enoxy-N-ethylethanamine
CID 76940140
N-ethyl-2-[(E)-4-methoxybut-2-enoxy]ethanamine
CID 88906931
Bis(2-prop-2-enoxyethyl)azanium;3-ethoxyprop-1-ene
CID 91132974
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

Frequently Asked Questions

What is the IUPAC name of ethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine?
The IUPAC name of ethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine (CID 145358732) is ethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine.
What is the SMILES notation for ethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine?
The canonical SMILES for ethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine is C=C/C=C(\C=C)OCCNCC.CC.
What is the InChIKey of ethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine?
The InChIKey is RSFGMNFXJGEBQD-HCUGZAAXSA-N. The full InChI is InChI=1S/C10H17NO.C2H6/c1-4-7-10(5-2)12-9-8-11-6-3;1-2/h4-5,7,11H,1-2,6,8-9H2,3H3;1-2H3/b10-7+;.
What are the key properties of ethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine?
ethane;N-ethyl-2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethanamine has a molecular weight of 197.32 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 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]oxyethanamine is sourced from PubChem (CID 145358732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).