1-cyclohepta-1,6-dien-3-yn-1-yl-N-ethyl-N-methylpropan-2-amine

C13H19N — CID 130216959

IUPAC1-cyclohepta-1,6-dien-3-yn-1-yl-N-ethyl-N-methylpropan-2-amine
SMILESCCN(C)C(C)CC1=CC#CCC=C1
InChIInChI=1S/C13H19N/c1-4-14(3)12(2)11-13-9-7-5-6-8-10-13/h7,9-10,12H,4-5,11H2,1-3H3
InChIKeyAGZSTOICKMWTQB-UHFFFAOYSA-N
MW189.30 g/mol
LogP2.61
Rot. Bonds4

About 1-cyclohepta-1,6-dien-3-yn-1-yl-N-ethyl-N-methylpropan-2-amine

1-cyclohepta-1,6-dien-3-yn-1-yl-N-ethyl-N-methylpropan-2-amine (PubChem CID 130216959) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 1-cyclohepta-1,6-dien-3-yn-1-yl-N-ethyl-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-cyclohepta-1,6-dien-3-yn-1-yl-N-ethyl-N-methylpropan-2-amine
PubChem CID130216959
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name1-cyclohepta-1,6-dien-3-yn-1-yl-N-ethyl-N-methylpropan-2-amine
SMILESCCN(C)C(C)CC1=CC#CCC=C1
InChIInChI=1S/C13H19N/c1-4-14(3)12(2)11-13-9-7-5-6-8-10-13/h7,9-10,12H,4-5,11H2,1-3H3
InChIKeyAGZSTOICKMWTQB-UHFFFAOYSA-N
XLogP2.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohepta-1,6-dien-3-yn-1-yl-N-ethyl-N-methylpropan-2-amine?
The IUPAC name of 1-cyclohepta-1,6-dien-3-yn-1-yl-N-ethyl-N-methylpropan-2-amine (CID 130216959) is 1-cyclohepta-1,6-dien-3-yn-1-yl-N-ethyl-N-methylpropan-2-amine.
What is the SMILES notation for 1-cyclohepta-1,6-dien-3-yn-1-yl-N-ethyl-N-methylpropan-2-amine?
The canonical SMILES for 1-cyclohepta-1,6-dien-3-yn-1-yl-N-ethyl-N-methylpropan-2-amine is CCN(C)C(C)CC1=CC#CCC=C1.
What is the InChIKey of 1-cyclohepta-1,6-dien-3-yn-1-yl-N-ethyl-N-methylpropan-2-amine?
The InChIKey is AGZSTOICKMWTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N/c1-4-14(3)12(2)11-13-9-7-5-6-8-10-13/h7,9-10,12H,4-5,11H2,1-3H3.
What are the key properties of 1-cyclohepta-1,6-dien-3-yn-1-yl-N-ethyl-N-methylpropan-2-amine?
1-cyclohepta-1,6-dien-3-yn-1-yl-N-ethyl-N-methylpropan-2-amine has a molecular weight of 189.30 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-1,6-dien-3-yn-1-yl-N-ethyl-N-methylpropan-2-amine is sourced from PubChem (CID 130216959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).