[6-[2-(dimethylamino)propyl]cyclohepta-1,4,6-trien-1-yl] formate

C13H19NO2 — CID 143626767

IUPAC[6-[2-(dimethylamino)propyl]cyclohepta-1,4,6-trien-1-yl] formate
SMILESCC(CC1=CC(OC=O)=CCC=C1)N(C)C
InChIInChI=1S/C13H19NO2/c1-11(14(2)3)8-12-6-4-5-7-13(9-12)16-10-15/h4,6-7,9-11H,5,8H2,1-3H3
InChIKeyWCQBPNVKMZJIPV-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.27
Rot. Bonds5

About [6-[2-(dimethylamino)propyl]cyclohepta-1,4,6-trien-1-yl] formate

[6-[2-(dimethylamino)propyl]cyclohepta-1,4,6-trien-1-yl] formate (PubChem CID 143626767) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is [6-[2-(dimethylamino)propyl]cyclohepta-1,4,6-trien-1-yl] formate.

Molecular Properties

Compound Name[6-[2-(dimethylamino)propyl]cyclohepta-1,4,6-trien-1-yl] formate
PubChem CID143626767
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name[6-[2-(dimethylamino)propyl]cyclohepta-1,4,6-trien-1-yl] formate
SMILESCC(CC1=CC(OC=O)=CCC=C1)N(C)C
InChIInChI=1S/C13H19NO2/c1-11(14(2)3)8-12-6-4-5-7-13(9-12)16-10-15/h4,6-7,9-11H,5,8H2,1-3H3
InChIKeyWCQBPNVKMZJIPV-UHFFFAOYSA-N
XLogP2.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.27
H-Bond Donors ≤ 50
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 [6-[2-(dimethylamino)propyl]cyclohepta-1,4,6-trien-1-yl] formate?
The IUPAC name of [6-[2-(dimethylamino)propyl]cyclohepta-1,4,6-trien-1-yl] formate (CID 143626767) is [6-[2-(dimethylamino)propyl]cyclohepta-1,4,6-trien-1-yl] formate.
What is the SMILES notation for [6-[2-(dimethylamino)propyl]cyclohepta-1,4,6-trien-1-yl] formate?
The canonical SMILES for [6-[2-(dimethylamino)propyl]cyclohepta-1,4,6-trien-1-yl] formate is CC(CC1=CC(OC=O)=CCC=C1)N(C)C.
What is the InChIKey of [6-[2-(dimethylamino)propyl]cyclohepta-1,4,6-trien-1-yl] formate?
The InChIKey is WCQBPNVKMZJIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-11(14(2)3)8-12-6-4-5-7-13(9-12)16-10-15/h4,6-7,9-11H,5,8H2,1-3H3.
What are the key properties of [6-[2-(dimethylamino)propyl]cyclohepta-1,4,6-trien-1-yl] formate?
[6-[2-(dimethylamino)propyl]cyclohepta-1,4,6-trien-1-yl] formate has a molecular weight of 221.30 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(dimethylamino)propyl]cyclohepta-1,4,6-trien-1-yl] formate is sourced from PubChem (CID 143626767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).