cyclohepta-1,4-dien-1-ylmethanamine

C8H13N — CID 139435596

IUPACcyclohepta-1,4-dien-1-ylmethanamine
SMILESNCC1=CCC=CCC1
InChIInChI=1S/C8H13N/c9-7-8-5-3-1-2-4-6-8/h1-2,5H,3-4,6-7,9H2
InChIKeyJOBDMCDKCPWONR-UHFFFAOYSA-N
MW123.20 g/mol
LogP1.61
Rot. Bonds1

About cyclohepta-1,4-dien-1-ylmethanamine

cyclohepta-1,4-dien-1-ylmethanamine (PubChem CID 139435596) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is cyclohepta-1,4-dien-1-ylmethanamine.

Molecular Properties

Compound Namecyclohepta-1,4-dien-1-ylmethanamine
PubChem CID139435596
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Namecyclohepta-1,4-dien-1-ylmethanamine
SMILESNCC1=CCC=CCC1
InChIInChI=1S/C8H13N/c9-7-8-5-3-1-2-4-6-8/h1-2,5H,3-4,6-7,9H2
InChIKeyJOBDMCDKCPWONR-UHFFFAOYSA-N
XLogP1.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,4-dien-1-ylmethanamine?
The IUPAC name of cyclohepta-1,4-dien-1-ylmethanamine (CID 139435596) is cyclohepta-1,4-dien-1-ylmethanamine.
What is the SMILES notation for cyclohepta-1,4-dien-1-ylmethanamine?
The canonical SMILES for cyclohepta-1,4-dien-1-ylmethanamine is NCC1=CCC=CCC1.
What is the InChIKey of cyclohepta-1,4-dien-1-ylmethanamine?
The InChIKey is JOBDMCDKCPWONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c9-7-8-5-3-1-2-4-6-8/h1-2,5H,3-4,6-7,9H2.
What are the key properties of cyclohepta-1,4-dien-1-ylmethanamine?
cyclohepta-1,4-dien-1-ylmethanamine has a molecular weight of 123.20 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,4-dien-1-ylmethanamine is sourced from PubChem (CID 139435596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).