ethane;6-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine;formamide

C13H24N2O — CID 143345093

IUPACethane;6-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine;formamide
SMILESCC.CCC1=CC(NC)=CC=CC1.NC=O
InChIInChI=1S/C10H15N.C2H6.CH3NO/c1-3-9-6-4-5-7-10(8-9)11-2;1-2;2-1-3/h4-5,7-8,11H,3,6H2,1-2H3;1-2H3;1H,(H2,2,3)
InChIKeyDEHIUROPTYAULR-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.51
Rot. Bonds2

About ethane;6-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine;formamide

ethane;6-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine;formamide (PubChem CID 143345093) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is ethane;6-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine;formamide.

Molecular Properties

Compound Nameethane;6-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine;formamide
PubChem CID143345093
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Nameethane;6-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine;formamide
SMILESCC.CCC1=CC(NC)=CC=CC1.NC=O
InChIInChI=1S/C10H15N.C2H6.CH3NO/c1-3-9-6-4-5-7-10(8-9)11-2;1-2;2-1-3/h4-5,7-8,11H,3,6H2,1-2H3;1-2H3;1H,(H2,2,3)
InChIKeyDEHIUROPTYAULR-UHFFFAOYSA-N
XLogP2.51
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;6-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine;formamide?
The IUPAC name of ethane;6-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine;formamide (CID 143345093) is ethane;6-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine;formamide.
What is the SMILES notation for ethane;6-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine;formamide?
The canonical SMILES for ethane;6-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine;formamide is CC.CCC1=CC(NC)=CC=CC1.NC=O.
What is the InChIKey of ethane;6-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine;formamide?
The InChIKey is DEHIUROPTYAULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N.C2H6.CH3NO/c1-3-9-6-4-5-7-10(8-9)11-2;1-2;2-1-3/h4-5,7-8,11H,3,6H2,1-2H3;1-2H3;1H,(H2,2,3).
What are the key properties of ethane;6-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine;formamide?
ethane;6-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine;formamide has a molecular weight of 224.35 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine;formamide is sourced from PubChem (CID 143345093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).