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

C13H25NO2 — CID 88906813

IUPAC(E)-N-[2-(2-methylprop-2-enoxy)ethyl]-4-propan-2-yloxybut-2-en-1-amine
SMILESC=C(C)COCCNC/C=C/COC(C)C
InChIInChI=1S/C13H25NO2/c1-12(2)11-15-10-8-14-7-5-6-9-16-13(3)4/h5-6,13-14H,1,7-11H2,2-4H3/b6-5+
InChIKeyBPYJBRJNCGDYLF-AATRIKPKSA-N
MW227.35 g/mol
LogP2.15
Rot. Bonds10

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

(E)-N-[2-(2-methylprop-2-enoxy)ethyl]-4-propan-2-yloxybut-2-en-1-amine (PubChem CID 88906813) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (E)-N-[2-(2-methylprop-2-enoxy)ethyl]-4-propan-2-yloxybut-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-[2-(2-methylprop-2-enoxy)ethyl]-4-propan-2-yloxybut-2-en-1-amine
PubChem CID88906813
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(E)-N-[2-(2-methylprop-2-enoxy)ethyl]-4-propan-2-yloxybut-2-en-1-amine
SMILESC=C(C)COCCNC/C=C/COC(C)C
InChIInChI=1S/C13H25NO2/c1-12(2)11-15-10-8-14-7-5-6-9-16-13(3)4/h5-6,13-14H,1,7-11H2,2-4H3/b6-5+
InChIKeyBPYJBRJNCGDYLF-AATRIKPKSA-N
XLogP2.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.15
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 (E)-N-[2-(2-methylprop-2-enoxy)ethyl]-4-propan-2-yloxybut-2-en-1-amine?
The IUPAC name of (E)-N-[2-(2-methylprop-2-enoxy)ethyl]-4-propan-2-yloxybut-2-en-1-amine (CID 88906813) is (E)-N-[2-(2-methylprop-2-enoxy)ethyl]-4-propan-2-yloxybut-2-en-1-amine.
What is the SMILES notation for (E)-N-[2-(2-methylprop-2-enoxy)ethyl]-4-propan-2-yloxybut-2-en-1-amine?
The canonical SMILES for (E)-N-[2-(2-methylprop-2-enoxy)ethyl]-4-propan-2-yloxybut-2-en-1-amine is C=C(C)COCCNC/C=C/COC(C)C.
What is the InChIKey of (E)-N-[2-(2-methylprop-2-enoxy)ethyl]-4-propan-2-yloxybut-2-en-1-amine?
The InChIKey is BPYJBRJNCGDYLF-AATRIKPKSA-N. The full InChI is InChI=1S/C13H25NO2/c1-12(2)11-15-10-8-14-7-5-6-9-16-13(3)4/h5-6,13-14H,1,7-11H2,2-4H3/b6-5+.
What are the key properties of (E)-N-[2-(2-methylprop-2-enoxy)ethyl]-4-propan-2-yloxybut-2-en-1-amine?
(E)-N-[2-(2-methylprop-2-enoxy)ethyl]-4-propan-2-yloxybut-2-en-1-amine has a molecular weight of 227.35 g/mol, XLogP of 2.15, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-methylprop-2-enoxy)ethyl]-4-propan-2-yloxybut-2-en-1-amine is sourced from PubChem (CID 88906813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).