(E)-N,N-diethyl-3-methyl-4-prop-2-enoxybut-2-en-1-amine

C12H23NO — CID 14658341

IUPAC(E)-N,N-diethyl-3-methyl-4-prop-2-enoxybut-2-en-1-amine
SMILESC=CCOC/C(C)=C/CN(CC)CC
InChIInChI=1S/C12H23NO/c1-5-10-14-11-12(4)8-9-13(6-2)7-3/h5,8H,1,6-7,9-11H2,2-4H3/b12-8+
InChIKeyBNODGIZEAZQCKM-XYOKQWHBSA-N
MW197.32 g/mol
LogP2.48
Rot. Bonds8

About (E)-N,N-diethyl-3-methyl-4-prop-2-enoxybut-2-en-1-amine

(E)-N,N-diethyl-3-methyl-4-prop-2-enoxybut-2-en-1-amine (PubChem CID 14658341) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is (E)-N,N-diethyl-3-methyl-4-prop-2-enoxybut-2-en-1-amine.

Molecular Properties

Compound Name(E)-N,N-diethyl-3-methyl-4-prop-2-enoxybut-2-en-1-amine
PubChem CID14658341
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name(E)-N,N-diethyl-3-methyl-4-prop-2-enoxybut-2-en-1-amine
SMILESC=CCOC/C(C)=C/CN(CC)CC
InChIInChI=1S/C12H23NO/c1-5-10-14-11-12(4)8-9-13(6-2)7-3/h5,8H,1,6-7,9-11H2,2-4H3/b12-8+
InChIKeyBNODGIZEAZQCKM-XYOKQWHBSA-N
XLogP2.48
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,N-diethyl-3-methyl-4-prop-2-enoxybut-2-en-1-amine?
The IUPAC name of (E)-N,N-diethyl-3-methyl-4-prop-2-enoxybut-2-en-1-amine (CID 14658341) is (E)-N,N-diethyl-3-methyl-4-prop-2-enoxybut-2-en-1-amine.
What is the SMILES notation for (E)-N,N-diethyl-3-methyl-4-prop-2-enoxybut-2-en-1-amine?
The canonical SMILES for (E)-N,N-diethyl-3-methyl-4-prop-2-enoxybut-2-en-1-amine is C=CCOC/C(C)=C/CN(CC)CC.
What is the InChIKey of (E)-N,N-diethyl-3-methyl-4-prop-2-enoxybut-2-en-1-amine?
The InChIKey is BNODGIZEAZQCKM-XYOKQWHBSA-N. The full InChI is InChI=1S/C12H23NO/c1-5-10-14-11-12(4)8-9-13(6-2)7-3/h5,8H,1,6-7,9-11H2,2-4H3/b12-8+.
What are the key properties of (E)-N,N-diethyl-3-methyl-4-prop-2-enoxybut-2-en-1-amine?
(E)-N,N-diethyl-3-methyl-4-prop-2-enoxybut-2-en-1-amine has a molecular weight of 197.32 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-diethyl-3-methyl-4-prop-2-enoxybut-2-en-1-amine is sourced from PubChem (CID 14658341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).