N,4-dimethylcyclohepta-1,4,6-trien-1-amine;N-propylformamide

C13H22N2O — CID 143511069

IUPACN,4-dimethylcyclohepta-1,4,6-trien-1-amine;N-propylformamide
SMILESCCCNC=O.CNC1=CCC(C)=CC=C1
InChIInChI=1S/C9H13N.C4H9NO/c1-8-4-3-5-9(10-2)7-6-8;1-2-3-5-4-6/h3-5,7,10H,6H2,1-2H3;4H,2-3H2,1H3,(H,5,6)
InChIKeyLIBBGXCNBNPVDZ-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.14
Rot. Bonds4

About N,4-dimethylcyclohepta-1,4,6-trien-1-amine;N-propylformamide

N,4-dimethylcyclohepta-1,4,6-trien-1-amine;N-propylformamide (PubChem CID 143511069) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is N,4-dimethylcyclohepta-1,4,6-trien-1-amine;N-propylformamide.

Molecular Properties

Compound NameN,4-dimethylcyclohepta-1,4,6-trien-1-amine;N-propylformamide
PubChem CID143511069
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC NameN,4-dimethylcyclohepta-1,4,6-trien-1-amine;N-propylformamide
SMILESCCCNC=O.CNC1=CCC(C)=CC=C1
InChIInChI=1S/C9H13N.C4H9NO/c1-8-4-3-5-9(10-2)7-6-8;1-2-3-5-4-6/h3-5,7,10H,6H2,1-2H3;4H,2-3H2,1H3,(H,5,6)
InChIKeyLIBBGXCNBNPVDZ-UHFFFAOYSA-N
XLogP2.14
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,4-dimethylcyclohepta-1,4,6-trien-1-amine;N-propylformamide?
The IUPAC name of N,4-dimethylcyclohepta-1,4,6-trien-1-amine;N-propylformamide (CID 143511069) is N,4-dimethylcyclohepta-1,4,6-trien-1-amine;N-propylformamide.
What is the SMILES notation for N,4-dimethylcyclohepta-1,4,6-trien-1-amine;N-propylformamide?
The canonical SMILES for N,4-dimethylcyclohepta-1,4,6-trien-1-amine;N-propylformamide is CCCNC=O.CNC1=CCC(C)=CC=C1.
What is the InChIKey of N,4-dimethylcyclohepta-1,4,6-trien-1-amine;N-propylformamide?
The InChIKey is LIBBGXCNBNPVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C4H9NO/c1-8-4-3-5-9(10-2)7-6-8;1-2-3-5-4-6/h3-5,7,10H,6H2,1-2H3;4H,2-3H2,1H3,(H,5,6).
What are the key properties of N,4-dimethylcyclohepta-1,4,6-trien-1-amine;N-propylformamide?
N,4-dimethylcyclohepta-1,4,6-trien-1-amine;N-propylformamide has a molecular weight of 222.33 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethylcyclohepta-1,4,6-trien-1-amine;N-propylformamide is sourced from PubChem (CID 143511069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).