4-N-iodobicyclo[2.2.2]octane-1,4-diamine

C8H15IN2 — CID 166985169

IUPAC4-N-iodobicyclo[2.2.2]octane-1,4-diamine
SMILESNC12CCC(NI)(CC1)CC2
InChIInChI=1S/C8H15IN2/c9-11-8-4-1-7(10,2-5-8)3-6-8/h11H,1-6,10H2
InChIKeyKHMBMGLZMSSTPP-UHFFFAOYSA-N
MW266.13 g/mol
LogP1.73
Rot. Bonds1

About 4-N-iodobicyclo[2.2.2]octane-1,4-diamine

4-N-iodobicyclo[2.2.2]octane-1,4-diamine (PubChem CID 166985169) has the molecular formula C8H15IN2 and a molecular weight of 266.13 g/mol. Its IUPAC name is 4-N-iodobicyclo[2.2.2]octane-1,4-diamine.

Molecular Properties

Compound Name4-N-iodobicyclo[2.2.2]octane-1,4-diamine
PubChem CID166985169
Molecular FormulaC8H15IN2
Molecular Weight266.13 g/mol
Exact Mass266.03
IUPAC Name4-N-iodobicyclo[2.2.2]octane-1,4-diamine
SMILESNC12CCC(NI)(CC1)CC2
InChIInChI=1S/C8H15IN2/c9-11-8-4-1-7(10,2-5-8)3-6-8/h11H,1-6,10H2
InChIKeyKHMBMGLZMSSTPP-UHFFFAOYSA-N
XLogP1.73
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

4-N-tert-butylbicyclo[2.2.2]octane-1,4-diamine
CID 171762439
4-iodobicyclo[2.2.2]octan-1-amine
CID 86014212
1-amino-4-(dimethylsulfamoylamino)bicyclo[2.2.2]octane
CID 59559738
(4-amino-1-bicyclo[2.2.2]octanyl) hypofluorite
CID 86060114
methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride
CID 67216420
bicyclo[2.2.2]octan-1-amine
CID 550214
4-(trifluoromethyl)bicyclo[2.2.2]octan-1-amine;hydrochloride
CID 86775403
4-amino-1-[4-[[(4-amino-1-bicyclo[2.2.2]octanyl)amino]methyl]phenyl]pyrimidin-2-one
CID 155006351
4-aminobicyclo[2.2.1]heptane-1-carboxylic acid
CID 45084820
benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride
CID 54595568
2-(4-amino-1-bicyclo[2.2.2]octanyl)acetonitrile;hydrochloride
CID 135125453
cyclopropane-1,1-diamine;hydrochloride
CID 141361875

Frequently Asked Questions

What is the IUPAC name of 4-N-iodobicyclo[2.2.2]octane-1,4-diamine?
The IUPAC name of 4-N-iodobicyclo[2.2.2]octane-1,4-diamine (CID 166985169) is 4-N-iodobicyclo[2.2.2]octane-1,4-diamine.
What is the SMILES notation for 4-N-iodobicyclo[2.2.2]octane-1,4-diamine?
The canonical SMILES for 4-N-iodobicyclo[2.2.2]octane-1,4-diamine is NC12CCC(NI)(CC1)CC2.
What is the InChIKey of 4-N-iodobicyclo[2.2.2]octane-1,4-diamine?
The InChIKey is KHMBMGLZMSSTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15IN2/c9-11-8-4-1-7(10,2-5-8)3-6-8/h11H,1-6,10H2.
What are the key properties of 4-N-iodobicyclo[2.2.2]octane-1,4-diamine?
4-N-iodobicyclo[2.2.2]octane-1,4-diamine has a molecular weight of 266.13 g/mol, XLogP of 1.73, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-iodobicyclo[2.2.2]octane-1,4-diamine is sourced from PubChem (CID 166985169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).