cycloocten-1-ylmethanediamine

C9H18N2 — CID 68740234

IUPACcycloocten-1-ylmethanediamine
SMILESNC(N)C1=CCCCCCC1
InChIInChI=1S/C9H18N2/c10-9(11)8-6-4-2-1-3-5-7-8/h6,9H,1-5,7,10-11H2
InChIKeyYGEOCBOBPSMTED-UHFFFAOYSA-N
MW154.26 g/mol
LogP1.51
Rot. Bonds1

About cycloocten-1-ylmethanediamine

cycloocten-1-ylmethanediamine (PubChem CID 68740234) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is cycloocten-1-ylmethanediamine.

Molecular Properties

Compound Namecycloocten-1-ylmethanediamine
PubChem CID68740234
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Namecycloocten-1-ylmethanediamine
SMILESNC(N)C1=CCCCCCC1
InChIInChI=1S/C9H18N2/c10-9(11)8-6-4-2-1-3-5-7-8/h6,9H,1-5,7,10-11H2
InChIKeyYGEOCBOBPSMTED-UHFFFAOYSA-N
XLogP1.51
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cycloocten-1-ylmethanediamine?
The IUPAC name of cycloocten-1-ylmethanediamine (CID 68740234) is cycloocten-1-ylmethanediamine.
What is the SMILES notation for cycloocten-1-ylmethanediamine?
The canonical SMILES for cycloocten-1-ylmethanediamine is NC(N)C1=CCCCCCC1.
What is the InChIKey of cycloocten-1-ylmethanediamine?
The InChIKey is YGEOCBOBPSMTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2/c10-9(11)8-6-4-2-1-3-5-7-8/h6,9H,1-5,7,10-11H2.
What are the key properties of cycloocten-1-ylmethanediamine?
cycloocten-1-ylmethanediamine has a molecular weight of 154.26 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cycloocten-1-ylmethanediamine is sourced from PubChem (CID 68740234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).