4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-ethyl-6-iodo-5-methylcyclohex-2-en-1-amine

C13H22IN3 — CID 89161956

IUPAC4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-ethyl-6-iodo-5-methylcyclohex-2-en-1-amine
SMILESCCNC1C=CC(CC2=NCCN2)C(C)C1I
InChIInChI=1S/C13H22IN3/c1-3-15-11-5-4-10(9(2)13(11)14)8-12-16-6-7-17-12/h4-5,9-11,13,15H,3,6-8H2,1-2H3,(H,16,17)
InChIKeyAOGOUIZWBKSOKB-UHFFFAOYSA-N
MW347.24 g/mol
LogP1.98
Rot. Bonds4

About 4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-ethyl-6-iodo-5-methylcyclohex-2-en-1-amine

4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-ethyl-6-iodo-5-methylcyclohex-2-en-1-amine (PubChem CID 89161956) has the molecular formula C13H22IN3 and a molecular weight of 347.24 g/mol. Its IUPAC name is 4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-ethyl-6-iodo-5-methylcyclohex-2-en-1-amine.

Molecular Properties

Compound Name4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-ethyl-6-iodo-5-methylcyclohex-2-en-1-amine
PubChem CID89161956
Molecular FormulaC13H22IN3
Molecular Weight347.24 g/mol
Exact Mass347.09
IUPAC Name4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-ethyl-6-iodo-5-methylcyclohex-2-en-1-amine
SMILESCCNC1C=CC(CC2=NCCN2)C(C)C1I
InChIInChI=1S/C13H22IN3/c1-3-15-11-5-4-10(9(2)13(11)14)8-12-16-6-7-17-12/h4-5,9-11,13,15H,3,6-8H2,1-2H3,(H,16,17)
InChIKeyAOGOUIZWBKSOKB-UHFFFAOYSA-N
XLogP1.98
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-ethyl-6-iodo-5-methylcyclohex-2-en-1-amine?
The IUPAC name of 4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-ethyl-6-iodo-5-methylcyclohex-2-en-1-amine (CID 89161956) is 4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-ethyl-6-iodo-5-methylcyclohex-2-en-1-amine.
What is the SMILES notation for 4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-ethyl-6-iodo-5-methylcyclohex-2-en-1-amine?
The canonical SMILES for 4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-ethyl-6-iodo-5-methylcyclohex-2-en-1-amine is CCNC1C=CC(CC2=NCCN2)C(C)C1I.
What is the InChIKey of 4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-ethyl-6-iodo-5-methylcyclohex-2-en-1-amine?
The InChIKey is AOGOUIZWBKSOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22IN3/c1-3-15-11-5-4-10(9(2)13(11)14)8-12-16-6-7-17-12/h4-5,9-11,13,15H,3,6-8H2,1-2H3,(H,16,17).
What are the key properties of 4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-ethyl-6-iodo-5-methylcyclohex-2-en-1-amine?
4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-ethyl-6-iodo-5-methylcyclohex-2-en-1-amine has a molecular weight of 347.24 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dihydro-1H-imidazol-2-ylmethyl)-N-ethyl-6-iodo-5-methylcyclohex-2-en-1-amine is sourced from PubChem (CID 89161956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).