1-ethoxy-3-methylbuta-1,3-diene;N-ethyl-3-methylbuta-1,3-dien-1-amine

C14H25NO — CID 159110947

IUPAC1-ethoxy-3-methylbuta-1,3-diene;N-ethyl-3-methylbuta-1,3-dien-1-amine
SMILESC=C(C)C=CNCC.C=C(C)C=COCC
InChIInChI=1S/C7H13N.C7H12O/c2*1-4-8-6-5-7(2)3/h5-6,8H,2,4H2,1,3H3;5-6H,2,4H2,1,3H3
InChIKeyKEMDCTDQXUQUGQ-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.80
Rot. Bonds6

About 1-ethoxy-3-methylbuta-1,3-diene;N-ethyl-3-methylbuta-1,3-dien-1-amine

1-ethoxy-3-methylbuta-1,3-diene;N-ethyl-3-methylbuta-1,3-dien-1-amine (PubChem CID 159110947) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 1-ethoxy-3-methylbuta-1,3-diene;N-ethyl-3-methylbuta-1,3-dien-1-amine.

Molecular Properties

Compound Name1-ethoxy-3-methylbuta-1,3-diene;N-ethyl-3-methylbuta-1,3-dien-1-amine
PubChem CID159110947
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name1-ethoxy-3-methylbuta-1,3-diene;N-ethyl-3-methylbuta-1,3-dien-1-amine
SMILESC=C(C)C=CNCC.C=C(C)C=COCC
InChIInChI=1S/C7H13N.C7H12O/c2*1-4-8-6-5-7(2)3/h5-6,8H,2,4H2,1,3H3;5-6H,2,4H2,1,3H3
InChIKeyKEMDCTDQXUQUGQ-UHFFFAOYSA-N
XLogP3.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.80
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 1-ethoxy-3-methylbuta-1,3-diene;N-ethyl-3-methylbuta-1,3-dien-1-amine?
The IUPAC name of 1-ethoxy-3-methylbuta-1,3-diene;N-ethyl-3-methylbuta-1,3-dien-1-amine (CID 159110947) is 1-ethoxy-3-methylbuta-1,3-diene;N-ethyl-3-methylbuta-1,3-dien-1-amine.
What is the SMILES notation for 1-ethoxy-3-methylbuta-1,3-diene;N-ethyl-3-methylbuta-1,3-dien-1-amine?
The canonical SMILES for 1-ethoxy-3-methylbuta-1,3-diene;N-ethyl-3-methylbuta-1,3-dien-1-amine is C=C(C)C=CNCC.C=C(C)C=COCC.
What is the InChIKey of 1-ethoxy-3-methylbuta-1,3-diene;N-ethyl-3-methylbuta-1,3-dien-1-amine?
The InChIKey is KEMDCTDQXUQUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N.C7H12O/c2*1-4-8-6-5-7(2)3/h5-6,8H,2,4H2,1,3H3;5-6H,2,4H2,1,3H3.
What are the key properties of 1-ethoxy-3-methylbuta-1,3-diene;N-ethyl-3-methylbuta-1,3-dien-1-amine?
1-ethoxy-3-methylbuta-1,3-diene;N-ethyl-3-methylbuta-1,3-dien-1-amine has a molecular weight of 223.36 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-methylbuta-1,3-diene;N-ethyl-3-methylbuta-1,3-dien-1-amine is sourced from PubChem (CID 159110947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).