3-(C-cyclohepta-1,3,6-trien-1-yl-N-methylcarbonimidoyl)but-3-en-2-amine

C13H18N2 — CID 155258772

IUPAC3-(C-cyclohepta-1,3,6-trien-1-yl-N-methylcarbonimidoyl)but-3-en-2-amine
SMILESC=C(/C(=N\C)C1=CC=CCC=C1)C(C)N
InChIInChI=1S/C13H18N2/c1-10(11(2)14)13(15-3)12-8-6-4-5-7-9-12/h4,6-9,11H,1,5,14H2,2-3H3/b15-13+
InChIKeyPJIVTFLPMAVUCW-FYWRMAATSA-N
MW202.30 g/mol
LogP2.40
Rot. Bonds3

About 3-(C-cyclohepta-1,3,6-trien-1-yl-N-methylcarbonimidoyl)but-3-en-2-amine

3-(C-cyclohepta-1,3,6-trien-1-yl-N-methylcarbonimidoyl)but-3-en-2-amine (PubChem CID 155258772) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 3-(C-cyclohepta-1,3,6-trien-1-yl-N-methylcarbonimidoyl)but-3-en-2-amine.

Molecular Properties

Compound Name3-(C-cyclohepta-1,3,6-trien-1-yl-N-methylcarbonimidoyl)but-3-en-2-amine
PubChem CID155258772
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name3-(C-cyclohepta-1,3,6-trien-1-yl-N-methylcarbonimidoyl)but-3-en-2-amine
SMILESC=C(/C(=N\C)C1=CC=CCC=C1)C(C)N
InChIInChI=1S/C13H18N2/c1-10(11(2)14)13(15-3)12-8-6-4-5-7-9-12/h4,6-9,11H,1,5,14H2,2-3H3/b15-13+
InChIKeyPJIVTFLPMAVUCW-FYWRMAATSA-N
XLogP2.40
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(C-cyclohepta-1,3,6-trien-1-yl-N-methylcarbonimidoyl)but-3-en-2-amine?
The IUPAC name of 3-(C-cyclohepta-1,3,6-trien-1-yl-N-methylcarbonimidoyl)but-3-en-2-amine (CID 155258772) is 3-(C-cyclohepta-1,3,6-trien-1-yl-N-methylcarbonimidoyl)but-3-en-2-amine.
What is the SMILES notation for 3-(C-cyclohepta-1,3,6-trien-1-yl-N-methylcarbonimidoyl)but-3-en-2-amine?
The canonical SMILES for 3-(C-cyclohepta-1,3,6-trien-1-yl-N-methylcarbonimidoyl)but-3-en-2-amine is C=C(/C(=N\C)C1=CC=CCC=C1)C(C)N.
What is the InChIKey of 3-(C-cyclohepta-1,3,6-trien-1-yl-N-methylcarbonimidoyl)but-3-en-2-amine?
The InChIKey is PJIVTFLPMAVUCW-FYWRMAATSA-N. The full InChI is InChI=1S/C13H18N2/c1-10(11(2)14)13(15-3)12-8-6-4-5-7-9-12/h4,6-9,11H,1,5,14H2,2-3H3/b15-13+.
What are the key properties of 3-(C-cyclohepta-1,3,6-trien-1-yl-N-methylcarbonimidoyl)but-3-en-2-amine?
3-(C-cyclohepta-1,3,6-trien-1-yl-N-methylcarbonimidoyl)but-3-en-2-amine has a molecular weight of 202.30 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(C-cyclohepta-1,3,6-trien-1-yl-N-methylcarbonimidoyl)but-3-en-2-amine is sourced from PubChem (CID 155258772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).