N-(4-ethylcyclohept-4-en-1-yl)-1-iodoazetidin-3-amine

C12H21IN2 — CID 166981447

IUPACN-(4-ethylcyclohept-4-en-1-yl)-1-iodoazetidin-3-amine
SMILESCCC1=CCCC(NC2CN(I)C2)CC1
InChIInChI=1S/C12H21IN2/c1-2-10-4-3-5-11(7-6-10)14-12-8-15(13)9-12/h4,11-12,14H,2-3,5-9H2,1H3
InChIKeyILXJVQPCLLOWOT-UHFFFAOYSA-N
MW320.22 g/mol
LogP2.89
Rot. Bonds3

About N-(4-ethylcyclohept-4-en-1-yl)-1-iodoazetidin-3-amine

N-(4-ethylcyclohept-4-en-1-yl)-1-iodoazetidin-3-amine (PubChem CID 166981447) has the molecular formula C12H21IN2 and a molecular weight of 320.22 g/mol. Its IUPAC name is N-(4-ethylcyclohept-4-en-1-yl)-1-iodoazetidin-3-amine.

Molecular Properties

Compound NameN-(4-ethylcyclohept-4-en-1-yl)-1-iodoazetidin-3-amine
PubChem CID166981447
Molecular FormulaC12H21IN2
Molecular Weight320.22 g/mol
Exact Mass320.07
IUPAC NameN-(4-ethylcyclohept-4-en-1-yl)-1-iodoazetidin-3-amine
SMILESCCC1=CCCC(NC2CN(I)C2)CC1
InChIInChI=1S/C12H21IN2/c1-2-10-4-3-5-11(7-6-10)14-12-8-15(13)9-12/h4,11-12,14H,2-3,5-9H2,1H3
InChIKeyILXJVQPCLLOWOT-UHFFFAOYSA-N
XLogP2.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylcyclohept-4-en-1-yl)-1-iodoazetidin-3-amine?
The IUPAC name of N-(4-ethylcyclohept-4-en-1-yl)-1-iodoazetidin-3-amine (CID 166981447) is N-(4-ethylcyclohept-4-en-1-yl)-1-iodoazetidin-3-amine.
What is the SMILES notation for N-(4-ethylcyclohept-4-en-1-yl)-1-iodoazetidin-3-amine?
The canonical SMILES for N-(4-ethylcyclohept-4-en-1-yl)-1-iodoazetidin-3-amine is CCC1=CCCC(NC2CN(I)C2)CC1.
What is the InChIKey of N-(4-ethylcyclohept-4-en-1-yl)-1-iodoazetidin-3-amine?
The InChIKey is ILXJVQPCLLOWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21IN2/c1-2-10-4-3-5-11(7-6-10)14-12-8-15(13)9-12/h4,11-12,14H,2-3,5-9H2,1H3.
What are the key properties of N-(4-ethylcyclohept-4-en-1-yl)-1-iodoazetidin-3-amine?
N-(4-ethylcyclohept-4-en-1-yl)-1-iodoazetidin-3-amine has a molecular weight of 320.22 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylcyclohept-4-en-1-yl)-1-iodoazetidin-3-amine is sourced from PubChem (CID 166981447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).