(1Z)-3-ethoxybuta-1,3-dien-1-amine

C6H11NO — CID 88563912

IUPAC(1Z)-3-ethoxybuta-1,3-dien-1-amine
SMILESC=C(/C=C\N)OCC
InChIInChI=1S/C6H11NO/c1-3-8-6(2)4-5-7/h4-5H,2-3,7H2,1H3/b5-4-
InChIKeyIHXMLQQLIAMSNB-PLNGDYQASA-N
MW113.16 g/mol
LogP1.01
Rot. Bonds3

About (1Z)-3-ethoxybuta-1,3-dien-1-amine

(1Z)-3-ethoxybuta-1,3-dien-1-amine (PubChem CID 88563912) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is (1Z)-3-ethoxybuta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z)-3-ethoxybuta-1,3-dien-1-amine
PubChem CID88563912
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name(1Z)-3-ethoxybuta-1,3-dien-1-amine
SMILESC=C(/C=C\N)OCC
InChIInChI=1S/C6H11NO/c1-3-8-6(2)4-5-7/h4-5H,2-3,7H2,1H3/b5-4-
InChIKeyIHXMLQQLIAMSNB-PLNGDYQASA-N
XLogP1.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 51.01
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 (1Z)-3-ethoxybuta-1,3-dien-1-amine?
The IUPAC name of (1Z)-3-ethoxybuta-1,3-dien-1-amine (CID 88563912) is (1Z)-3-ethoxybuta-1,3-dien-1-amine.
What is the SMILES notation for (1Z)-3-ethoxybuta-1,3-dien-1-amine?
The canonical SMILES for (1Z)-3-ethoxybuta-1,3-dien-1-amine is C=C(/C=C\N)OCC.
What is the InChIKey of (1Z)-3-ethoxybuta-1,3-dien-1-amine?
The InChIKey is IHXMLQQLIAMSNB-PLNGDYQASA-N. The full InChI is InChI=1S/C6H11NO/c1-3-8-6(2)4-5-7/h4-5H,2-3,7H2,1H3/b5-4-.
What are the key properties of (1Z)-3-ethoxybuta-1,3-dien-1-amine?
(1Z)-3-ethoxybuta-1,3-dien-1-amine has a molecular weight of 113.16 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3-ethoxybuta-1,3-dien-1-amine is sourced from PubChem (CID 88563912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).