(1S,2E)-2-ethoxy-1-phenylpenta-2,4-dien-1-amine

C13H17NO — CID 51357770

IUPAC(1S,2E)-2-ethoxy-1-phenylpenta-2,4-dien-1-amine
SMILESC=C/C=C(/OCC)[C@@H](N)c1ccccc1
InChIInChI=1S/C13H17NO/c1-3-8-12(15-4-2)13(14)11-9-6-5-7-10-11/h3,5-10,13H,1,4,14H2,2H3/b12-8+/t13-/m0/s1
InChIKeyYMBLUDZLMCJJEC-RPHSKFLZSA-N
MW203.28 g/mol
LogP2.79
Rot. Bonds5

About (1S,2E)-2-ethoxy-1-phenylpenta-2,4-dien-1-amine

(1S,2E)-2-ethoxy-1-phenylpenta-2,4-dien-1-amine (PubChem CID 51357770) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is (1S,2E)-2-ethoxy-1-phenylpenta-2,4-dien-1-amine.

Molecular Properties

Compound Name(1S,2E)-2-ethoxy-1-phenylpenta-2,4-dien-1-amine
PubChem CID51357770
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name(1S,2E)-2-ethoxy-1-phenylpenta-2,4-dien-1-amine
SMILESC=C/C=C(/OCC)[C@@H](N)c1ccccc1
InChIInChI=1S/C13H17NO/c1-3-8-12(15-4-2)13(14)11-9-6-5-7-10-11/h3,5-10,13H,1,4,14H2,2H3/b12-8+/t13-/m0/s1
InChIKeyYMBLUDZLMCJJEC-RPHSKFLZSA-N
XLogP2.79
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
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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Related Compounds

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(2R)-2-amino-N-ethyl-2-phenyl-N-prop-2-enylacetamide
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(Z)-4,5,5-triethoxy-1-phenylpent-3-en-1-ol
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(2R)-2-amino-N-ethoxy-2-phenylacetamide
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(2S)-2-amino-2-phenyl-N-prop-2-enyl-N-propylacetamide
CID 104898275
diethyl 2-(2-phenylbut-3-enyl)propanedioate
CID 102386384
ethyl 3-phenylhex-5-enoate
CID 11481375
2-ethoxyethyl 2-amino-2-phenylacetate
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2-methylpropyl (2R)-2-amino-2-phenylacetate
CID 61278245

Frequently Asked Questions

What is the IUPAC name of (1S,2E)-2-ethoxy-1-phenylpenta-2,4-dien-1-amine?
The IUPAC name of (1S,2E)-2-ethoxy-1-phenylpenta-2,4-dien-1-amine (CID 51357770) is (1S,2E)-2-ethoxy-1-phenylpenta-2,4-dien-1-amine.
What is the SMILES notation for (1S,2E)-2-ethoxy-1-phenylpenta-2,4-dien-1-amine?
The canonical SMILES for (1S,2E)-2-ethoxy-1-phenylpenta-2,4-dien-1-amine is C=C/C=C(/OCC)[C@@H](N)c1ccccc1.
What is the InChIKey of (1S,2E)-2-ethoxy-1-phenylpenta-2,4-dien-1-amine?
The InChIKey is YMBLUDZLMCJJEC-RPHSKFLZSA-N. The full InChI is InChI=1S/C13H17NO/c1-3-8-12(15-4-2)13(14)11-9-6-5-7-10-11/h3,5-10,13H,1,4,14H2,2H3/b12-8+/t13-/m0/s1.
What are the key properties of (1S,2E)-2-ethoxy-1-phenylpenta-2,4-dien-1-amine?
(1S,2E)-2-ethoxy-1-phenylpenta-2,4-dien-1-amine has a molecular weight of 203.28 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E)-2-ethoxy-1-phenylpenta-2,4-dien-1-amine is sourced from PubChem (CID 51357770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).