4-buta-1,3-dien-2-yl-1-ethyl-N-methyl-N-propylcyclobut-2-en-1-amine

C14H23N — CID 155197256

IUPAC4-buta-1,3-dien-2-yl-1-ethyl-N-methyl-N-propylcyclobut-2-en-1-amine
SMILESC=CC(=C)C1C=CC1(CC)N(C)CCC
InChIInChI=1S/C14H23N/c1-6-11-15(5)14(8-3)10-9-13(14)12(4)7-2/h7,9-10,13H,2,4,6,8,11H2,1,3,5H3
InChIKeyXUMIHUSADXCPCA-UHFFFAOYSA-N
MW205.34 g/mol
LogP3.41
Rot. Bonds6

About 4-buta-1,3-dien-2-yl-1-ethyl-N-methyl-N-propylcyclobut-2-en-1-amine

4-buta-1,3-dien-2-yl-1-ethyl-N-methyl-N-propylcyclobut-2-en-1-amine (PubChem CID 155197256) has the molecular formula C14H23N and a molecular weight of 205.34 g/mol. Its IUPAC name is 4-buta-1,3-dien-2-yl-1-ethyl-N-methyl-N-propylcyclobut-2-en-1-amine.

Molecular Properties

Compound Name4-buta-1,3-dien-2-yl-1-ethyl-N-methyl-N-propylcyclobut-2-en-1-amine
PubChem CID155197256
Molecular FormulaC14H23N
Molecular Weight205.34 g/mol
Exact Mass205.18
IUPAC Name4-buta-1,3-dien-2-yl-1-ethyl-N-methyl-N-propylcyclobut-2-en-1-amine
SMILESC=CC(=C)C1C=CC1(CC)N(C)CCC
InChIInChI=1S/C14H23N/c1-6-11-15(5)14(8-3)10-9-13(14)12(4)7-2/h7,9-10,13H,2,4,6,8,11H2,1,3,5H3
InChIKeyXUMIHUSADXCPCA-UHFFFAOYSA-N
XLogP3.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-buta-1,3-dien-2-yl-1-ethyl-N-methyl-N-propylcyclobut-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 4-buta-1,3-dien-2-yl-1-ethyl-N-methyl-N-propylcyclobut-2-en-1-amine?
The IUPAC name of 4-buta-1,3-dien-2-yl-1-ethyl-N-methyl-N-propylcyclobut-2-en-1-amine (CID 155197256) is 4-buta-1,3-dien-2-yl-1-ethyl-N-methyl-N-propylcyclobut-2-en-1-amine.
What is the SMILES notation for 4-buta-1,3-dien-2-yl-1-ethyl-N-methyl-N-propylcyclobut-2-en-1-amine?
The canonical SMILES for 4-buta-1,3-dien-2-yl-1-ethyl-N-methyl-N-propylcyclobut-2-en-1-amine is C=CC(=C)C1C=CC1(CC)N(C)CCC.
What is the InChIKey of 4-buta-1,3-dien-2-yl-1-ethyl-N-methyl-N-propylcyclobut-2-en-1-amine?
The InChIKey is XUMIHUSADXCPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N/c1-6-11-15(5)14(8-3)10-9-13(14)12(4)7-2/h7,9-10,13H,2,4,6,8,11H2,1,3,5H3.
What are the key properties of 4-buta-1,3-dien-2-yl-1-ethyl-N-methyl-N-propylcyclobut-2-en-1-amine?
4-buta-1,3-dien-2-yl-1-ethyl-N-methyl-N-propylcyclobut-2-en-1-amine has a molecular weight of 205.34 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-1,3-dien-2-yl-1-ethyl-N-methyl-N-propylcyclobut-2-en-1-amine is sourced from PubChem (CID 155197256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).