cyclohexen-1-ylmethanediamine

C7H14N2 — CID 22286832

IUPACcyclohexen-1-ylmethanediamine
SMILESNC(N)C1=CCCCC1
InChIInChI=1S/C7H14N2/c8-7(9)6-4-2-1-3-5-6/h4,7H,1-3,5,8-9H2
InChIKeyKWMCAUSBTLEXNJ-UHFFFAOYSA-N
MW126.20 g/mol
LogP0.73
Rot. Bonds1

About cyclohexen-1-ylmethanediamine

cyclohexen-1-ylmethanediamine (PubChem CID 22286832) has the molecular formula C7H14N2 and a molecular weight of 126.20 g/mol. Its IUPAC name is cyclohexen-1-ylmethanediamine.

Molecular Properties

Compound Namecyclohexen-1-ylmethanediamine
PubChem CID22286832
Molecular FormulaC7H14N2
Molecular Weight126.20 g/mol
Exact Mass126.12
IUPAC Namecyclohexen-1-ylmethanediamine
SMILESNC(N)C1=CCCCC1
InChIInChI=1S/C7H14N2/c8-7(9)6-4-2-1-3-5-6/h4,7H,1-3,5,8-9H2
InChIKeyKWMCAUSBTLEXNJ-UHFFFAOYSA-N
XLogP0.73
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 50.73
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 cyclohexen-1-ylmethanediamine?
The IUPAC name of cyclohexen-1-ylmethanediamine (CID 22286832) is cyclohexen-1-ylmethanediamine.
What is the SMILES notation for cyclohexen-1-ylmethanediamine?
The canonical SMILES for cyclohexen-1-ylmethanediamine is NC(N)C1=CCCCC1.
What is the InChIKey of cyclohexen-1-ylmethanediamine?
The InChIKey is KWMCAUSBTLEXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2/c8-7(9)6-4-2-1-3-5-6/h4,7H,1-3,5,8-9H2.
What are the key properties of cyclohexen-1-ylmethanediamine?
cyclohexen-1-ylmethanediamine has a molecular weight of 126.20 g/mol, XLogP of 0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexen-1-ylmethanediamine is sourced from PubChem (CID 22286832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).