N,N-diethyl-4,4-dimethoxy-3-methylbut-2-en-1-amine

C11H23NO2 — CID 54206912

IUPACN,N-diethyl-4,4-dimethoxy-3-methylbut-2-en-1-amine
SMILESCCN(CC)CC=C(C)C(OC)OC
InChIInChI=1S/C11H23NO2/c1-6-12(7-2)9-8-10(3)11(13-4)14-5/h8,11H,6-7,9H2,1-5H3
InChIKeyPTDCZNJKKZYCBJ-UHFFFAOYSA-N
MW201.31 g/mol
LogP1.89
Rot. Bonds7

About N,N-diethyl-4,4-dimethoxy-3-methylbut-2-en-1-amine

N,N-diethyl-4,4-dimethoxy-3-methylbut-2-en-1-amine (PubChem CID 54206912) has the molecular formula C11H23NO2 and a molecular weight of 201.31 g/mol. Its IUPAC name is N,N-diethyl-4,4-dimethoxy-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN,N-diethyl-4,4-dimethoxy-3-methylbut-2-en-1-amine
PubChem CID54206912
Molecular FormulaC11H23NO2
Molecular Weight201.31 g/mol
Exact Mass201.17
IUPAC NameN,N-diethyl-4,4-dimethoxy-3-methylbut-2-en-1-amine
SMILESCCN(CC)CC=C(C)C(OC)OC
InChIInChI=1S/C11H23NO2/c1-6-12(7-2)9-8-10(3)11(13-4)14-5/h8,11H,6-7,9H2,1-5H3
InChIKeyPTDCZNJKKZYCBJ-UHFFFAOYSA-N
XLogP1.89
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N,N-diethyl-4,4-dimethoxy-3-methylbut-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4,4-dimethoxy-3-methylbut-2-en-1-amine?
The IUPAC name of N,N-diethyl-4,4-dimethoxy-3-methylbut-2-en-1-amine (CID 54206912) is N,N-diethyl-4,4-dimethoxy-3-methylbut-2-en-1-amine.
What is the SMILES notation for N,N-diethyl-4,4-dimethoxy-3-methylbut-2-en-1-amine?
The canonical SMILES for N,N-diethyl-4,4-dimethoxy-3-methylbut-2-en-1-amine is CCN(CC)CC=C(C)C(OC)OC.
What is the InChIKey of N,N-diethyl-4,4-dimethoxy-3-methylbut-2-en-1-amine?
The InChIKey is PTDCZNJKKZYCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2/c1-6-12(7-2)9-8-10(3)11(13-4)14-5/h8,11H,6-7,9H2,1-5H3.
What are the key properties of N,N-diethyl-4,4-dimethoxy-3-methylbut-2-en-1-amine?
N,N-diethyl-4,4-dimethoxy-3-methylbut-2-en-1-amine has a molecular weight of 201.31 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4,4-dimethoxy-3-methylbut-2-en-1-amine is sourced from PubChem (CID 54206912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).