(2S,3E)-3-ethenyl-N-ethyl-2-methoxyhexa-3,5-dien-1-amine

C11H19NO — CID 143659400

IUPAC(2S,3E)-3-ethenyl-N-ethyl-2-methoxyhexa-3,5-dien-1-amine
SMILESC=C/C=C(\C=C)[C@@H](CNCC)OC
InChIInChI=1S/C11H19NO/c1-5-8-10(6-2)11(13-4)9-12-7-3/h5-6,8,11-12H,1-2,7,9H2,3-4H3/b10-8+/t11-/m1/s1
InChIKeyDTQDZMVEMLRZGE-RJCSOLBVSA-N
MW181.28 g/mol
LogP1.91
Rot. Bonds7

About (2S,3E)-3-ethenyl-N-ethyl-2-methoxyhexa-3,5-dien-1-amine

(2S,3E)-3-ethenyl-N-ethyl-2-methoxyhexa-3,5-dien-1-amine (PubChem CID 143659400) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (2S,3E)-3-ethenyl-N-ethyl-2-methoxyhexa-3,5-dien-1-amine.

Molecular Properties

Compound Name(2S,3E)-3-ethenyl-N-ethyl-2-methoxyhexa-3,5-dien-1-amine
PubChem CID143659400
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(2S,3E)-3-ethenyl-N-ethyl-2-methoxyhexa-3,5-dien-1-amine
SMILESC=C/C=C(\C=C)[C@@H](CNCC)OC
InChIInChI=1S/C11H19NO/c1-5-8-10(6-2)11(13-4)9-12-7-3/h5-6,8,11-12H,1-2,7,9H2,3-4H3/b10-8+/t11-/m1/s1
InChIKeyDTQDZMVEMLRZGE-RJCSOLBVSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(E)-2-fluoro-3-methylpent-1-enyl]-5-methyl-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine
CID 129015871
4-(2-amino-3-fluoro-1-methoxypropyl)-N-(2-fluorobutyl)cyclohepta-2,4,6-trien-1-amine
CID 129313584
(E,2S)-4-fluoro-2-methoxy-N-methyl-3-methylidenehex-4-en-1-amine
CID 134224603
(E,2R)-4-fluoro-2-methoxy-N-methyl-3-methylidenehex-4-en-1-amine
CID 134224605
(4E)-2-ethoxy-4-fluoro-N-methyl-3-propan-2-ylidenehepta-4,6-dien-1-amine
CID 142279471
1-[5-ethenyl-4-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine
CID 142279546
N-[[5-ethenyl-4-(1-fluoroethenyl)-3,6-dihydro-2H-pyran-6-yl]methyl]propan-1-amine
CID 145138560
2-(4-Fluorocyclohexa-1,5-dien-1-yl)morpholine
CID 147833140
1-[(3S,6S)-4,5-bis(ethenyl)-3-fluoro-3,6-dihydro-2H-pyran-6-yl]-N-methylmethanamine
CID 142279477
2-[(1E,3E,5E,7E)-1-fluoro-9-methylideneundeca-1,3,5,7-tetraen-4-yl]oxy-N-methylpropan-1-amine
CID 156867916
3-cyclohexa-1,5-dien-1-yl-3-methoxy-N-methylpropan-1-amine
CID 68082938
2-[(E)-pent-2-en-2-yl]morpholine
CID 68590208

Frequently Asked Questions

What is the IUPAC name of (2S,3E)-3-ethenyl-N-ethyl-2-methoxyhexa-3,5-dien-1-amine?
The IUPAC name of (2S,3E)-3-ethenyl-N-ethyl-2-methoxyhexa-3,5-dien-1-amine (CID 143659400) is (2S,3E)-3-ethenyl-N-ethyl-2-methoxyhexa-3,5-dien-1-amine.
What is the SMILES notation for (2S,3E)-3-ethenyl-N-ethyl-2-methoxyhexa-3,5-dien-1-amine?
The canonical SMILES for (2S,3E)-3-ethenyl-N-ethyl-2-methoxyhexa-3,5-dien-1-amine is C=C/C=C(\C=C)[C@@H](CNCC)OC.
What is the InChIKey of (2S,3E)-3-ethenyl-N-ethyl-2-methoxyhexa-3,5-dien-1-amine?
The InChIKey is DTQDZMVEMLRZGE-RJCSOLBVSA-N. The full InChI is InChI=1S/C11H19NO/c1-5-8-10(6-2)11(13-4)9-12-7-3/h5-6,8,11-12H,1-2,7,9H2,3-4H3/b10-8+/t11-/m1/s1.
What are the key properties of (2S,3E)-3-ethenyl-N-ethyl-2-methoxyhexa-3,5-dien-1-amine?
(2S,3E)-3-ethenyl-N-ethyl-2-methoxyhexa-3,5-dien-1-amine has a molecular weight of 181.28 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E)-3-ethenyl-N-ethyl-2-methoxyhexa-3,5-dien-1-amine is sourced from PubChem (CID 143659400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).