N-ethyl-4-[(E)-4-propan-2-yloxybut-2-enoxy]butan-1-amine

C13H27NO2 — CID 58451746

IUPACN-ethyl-4-[(E)-4-propan-2-yloxybut-2-enoxy]butan-1-amine
SMILESCCNCCCCOC/C=C/COC(C)C
InChIInChI=1S/C13H27NO2/c1-4-14-9-5-6-10-15-11-7-8-12-16-13(2)3/h7-8,13-14H,4-6,9-12H2,1-3H3/b8-7+
InChIKeyBFLUZNZMVFVSBO-BQYQJAHWSA-N
MW229.36 g/mol
LogP2.37
Rot. Bonds11

About N-ethyl-4-[(E)-4-propan-2-yloxybut-2-enoxy]butan-1-amine

N-ethyl-4-[(E)-4-propan-2-yloxybut-2-enoxy]butan-1-amine (PubChem CID 58451746) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is N-ethyl-4-[(E)-4-propan-2-yloxybut-2-enoxy]butan-1-amine.

Molecular Properties

Compound NameN-ethyl-4-[(E)-4-propan-2-yloxybut-2-enoxy]butan-1-amine
PubChem CID58451746
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC NameN-ethyl-4-[(E)-4-propan-2-yloxybut-2-enoxy]butan-1-amine
SMILESCCNCCCCOC/C=C/COC(C)C
InChIInChI=1S/C13H27NO2/c1-4-14-9-5-6-10-15-11-7-8-12-16-13(2)3/h7-8,13-14H,4-6,9-12H2,1-3H3/b8-7+
InChIKeyBFLUZNZMVFVSBO-BQYQJAHWSA-N
XLogP2.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(E)-4-propan-2-yloxybut-2-enoxy]butan-1-amine?
The IUPAC name of N-ethyl-4-[(E)-4-propan-2-yloxybut-2-enoxy]butan-1-amine (CID 58451746) is N-ethyl-4-[(E)-4-propan-2-yloxybut-2-enoxy]butan-1-amine.
What is the SMILES notation for N-ethyl-4-[(E)-4-propan-2-yloxybut-2-enoxy]butan-1-amine?
The canonical SMILES for N-ethyl-4-[(E)-4-propan-2-yloxybut-2-enoxy]butan-1-amine is CCNCCCCOC/C=C/COC(C)C.
What is the InChIKey of N-ethyl-4-[(E)-4-propan-2-yloxybut-2-enoxy]butan-1-amine?
The InChIKey is BFLUZNZMVFVSBO-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H27NO2/c1-4-14-9-5-6-10-15-11-7-8-12-16-13(2)3/h7-8,13-14H,4-6,9-12H2,1-3H3/b8-7+.
What are the key properties of N-ethyl-4-[(E)-4-propan-2-yloxybut-2-enoxy]butan-1-amine?
N-ethyl-4-[(E)-4-propan-2-yloxybut-2-enoxy]butan-1-amine has a molecular weight of 229.36 g/mol, XLogP of 2.37, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(E)-4-propan-2-yloxybut-2-enoxy]butan-1-amine is sourced from PubChem (CID 58451746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).