cyclohepta-1,3,6-triene-1-carbaldehyde;methoxymethane;propan-1-amine

C13H23NO2 — CID 145370697

IUPACcyclohepta-1,3,6-triene-1-carbaldehyde;methoxymethane;propan-1-amine
SMILESCCCN.COC.O=CC1=CC=CCC=C1
InChIInChI=1S/C8H8O.C3H9N.C2H6O/c9-7-8-5-3-1-2-4-6-8;1-2-3-4;1-3-2/h1,3-7H,2H2;2-4H2,1H3;1-2H3
InChIKeyBQGUYLRKVSXPAF-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.25
Rot. Bonds2

About cyclohepta-1,3,6-triene-1-carbaldehyde;methoxymethane;propan-1-amine

cyclohepta-1,3,6-triene-1-carbaldehyde;methoxymethane;propan-1-amine (PubChem CID 145370697) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is cyclohepta-1,3,6-triene-1-carbaldehyde;methoxymethane;propan-1-amine.

Molecular Properties

Compound Namecyclohepta-1,3,6-triene-1-carbaldehyde;methoxymethane;propan-1-amine
PubChem CID145370697
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Namecyclohepta-1,3,6-triene-1-carbaldehyde;methoxymethane;propan-1-amine
SMILESCCCN.COC.O=CC1=CC=CCC=C1
InChIInChI=1S/C8H8O.C3H9N.C2H6O/c9-7-8-5-3-1-2-4-6-8;1-2-3-4;1-3-2/h1,3-7H,2H2;2-4H2,1H3;1-2H3
InChIKeyBQGUYLRKVSXPAF-UHFFFAOYSA-N
XLogP2.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3,6-triene-1-carbaldehyde;methoxymethane;propan-1-amine?
The IUPAC name of cyclohepta-1,3,6-triene-1-carbaldehyde;methoxymethane;propan-1-amine (CID 145370697) is cyclohepta-1,3,6-triene-1-carbaldehyde;methoxymethane;propan-1-amine.
What is the SMILES notation for cyclohepta-1,3,6-triene-1-carbaldehyde;methoxymethane;propan-1-amine?
The canonical SMILES for cyclohepta-1,3,6-triene-1-carbaldehyde;methoxymethane;propan-1-amine is CCCN.COC.O=CC1=CC=CCC=C1.
What is the InChIKey of cyclohepta-1,3,6-triene-1-carbaldehyde;methoxymethane;propan-1-amine?
The InChIKey is BQGUYLRKVSXPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C3H9N.C2H6O/c9-7-8-5-3-1-2-4-6-8;1-2-3-4;1-3-2/h1,3-7H,2H2;2-4H2,1H3;1-2H3.
What are the key properties of cyclohepta-1,3,6-triene-1-carbaldehyde;methoxymethane;propan-1-amine?
cyclohepta-1,3,6-triene-1-carbaldehyde;methoxymethane;propan-1-amine has a molecular weight of 225.33 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3,6-triene-1-carbaldehyde;methoxymethane;propan-1-amine is sourced from PubChem (CID 145370697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).