(1E,3E)-4-ethoxy-N-ethyl-2-methylbuta-1,3-dien-1-amine

C9H17NO — CID 170038980

IUPAC(1E,3E)-4-ethoxy-N-ethyl-2-methylbuta-1,3-dien-1-amine
SMILESCCN/C=C(C)/C=C/OCC
InChIInChI=1S/C9H17NO/c1-4-10-8-9(3)6-7-11-5-2/h6-8,10H,4-5H2,1-3H3/b7-6+,9-8+
InChIKeySKAHTLURVHZVDM-BLHCBFLLSA-N
MW155.24 g/mol
LogP2.05
Rot. Bonds5

About (1E,3E)-4-ethoxy-N-ethyl-2-methylbuta-1,3-dien-1-amine

(1E,3E)-4-ethoxy-N-ethyl-2-methylbuta-1,3-dien-1-amine (PubChem CID 170038980) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (1E,3E)-4-ethoxy-N-ethyl-2-methylbuta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E,3E)-4-ethoxy-N-ethyl-2-methylbuta-1,3-dien-1-amine
PubChem CID170038980
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(1E,3E)-4-ethoxy-N-ethyl-2-methylbuta-1,3-dien-1-amine
SMILESCCN/C=C(C)/C=C/OCC
InChIInChI=1S/C9H17NO/c1-4-10-8-9(3)6-7-11-5-2/h6-8,10H,4-5H2,1-3H3/b7-6+,9-8+
InChIKeySKAHTLURVHZVDM-BLHCBFLLSA-N
XLogP2.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.05
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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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-4-ethoxy-N-ethyl-2-methylbuta-1,3-dien-1-amine?
The IUPAC name of (1E,3E)-4-ethoxy-N-ethyl-2-methylbuta-1,3-dien-1-amine (CID 170038980) is (1E,3E)-4-ethoxy-N-ethyl-2-methylbuta-1,3-dien-1-amine.
What is the SMILES notation for (1E,3E)-4-ethoxy-N-ethyl-2-methylbuta-1,3-dien-1-amine?
The canonical SMILES for (1E,3E)-4-ethoxy-N-ethyl-2-methylbuta-1,3-dien-1-amine is CCN/C=C(C)/C=C/OCC.
What is the InChIKey of (1E,3E)-4-ethoxy-N-ethyl-2-methylbuta-1,3-dien-1-amine?
The InChIKey is SKAHTLURVHZVDM-BLHCBFLLSA-N. The full InChI is InChI=1S/C9H17NO/c1-4-10-8-9(3)6-7-11-5-2/h6-8,10H,4-5H2,1-3H3/b7-6+,9-8+.
What are the key properties of (1E,3E)-4-ethoxy-N-ethyl-2-methylbuta-1,3-dien-1-amine?
(1E,3E)-4-ethoxy-N-ethyl-2-methylbuta-1,3-dien-1-amine has a molecular weight of 155.24 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-ethoxy-N-ethyl-2-methylbuta-1,3-dien-1-amine is sourced from PubChem (CID 170038980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).