(2S,3R,4R)-2-ethyl-6-iodo-N-(4-iodophenyl)-3-methyl-1,2,3,4-tetrahydroquinolin-4-amine

C18H20I2N2 — CID 100908510

IUPAC(2S,3R,4R)-2-ethyl-6-iodo-N-(4-iodophenyl)-3-methyl-1,2,3,4-tetrahydroquinolin-4-amine
SMILESCC[C@@H]1Nc2ccc(I)cc2[C@H](Nc2ccc(I)cc2)[C@@H]1C
InChIInChI=1S/C18H20I2N2/c1-3-16-11(2)18(21-14-7-4-12(19)5-8-14)15-10-13(20)6-9-17(15)22-16/h4-11,16,18,21-22H,3H2,1-2H3/t11-,16+,18-/m1/s1
InChIKeySDJSGMVBYLBKBG-DPZKZMLUSA-N
MW518.18 g/mol
LogP5.89
Rot. Bonds3

About (2S,3R,4R)-2-ethyl-6-iodo-N-(4-iodophenyl)-3-methyl-1,2,3,4-tetrahydroquinolin-4-amine

(2S,3R,4R)-2-ethyl-6-iodo-N-(4-iodophenyl)-3-methyl-1,2,3,4-tetrahydroquinolin-4-amine (PubChem CID 100908510) has the molecular formula C18H20I2N2 and a molecular weight of 518.18 g/mol. Its IUPAC name is (2S,3R,4R)-2-ethyl-6-iodo-N-(4-iodophenyl)-3-methyl-1,2,3,4-tetrahydroquinolin-4-amine.

Molecular Properties

Compound Name(2S,3R,4R)-2-ethyl-6-iodo-N-(4-iodophenyl)-3-methyl-1,2,3,4-tetrahydroquinolin-4-amine
PubChem CID100908510
Molecular FormulaC18H20I2N2
Molecular Weight518.18 g/mol
Exact Mass517.97
IUPAC Name(2S,3R,4R)-2-ethyl-6-iodo-N-(4-iodophenyl)-3-methyl-1,2,3,4-tetrahydroquinolin-4-amine
SMILESCC[C@@H]1Nc2ccc(I)cc2[C@H](Nc2ccc(I)cc2)[C@@H]1C
InChIInChI=1S/C18H20I2N2/c1-3-16-11(2)18(21-14-7-4-12(19)5-8-14)15-10-13(20)6-9-17(15)22-16/h4-11,16,18,21-22H,3H2,1-2H3/t11-,16+,18-/m1/s1
InChIKeySDJSGMVBYLBKBG-DPZKZMLUSA-N
XLogP5.89
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.18
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2-ethyl-6-iodo-N-(4-iodophenyl)-3-methyl-1,2,3,4-tetrahydroquinolin-4-amine?
The IUPAC name of (2S,3R,4R)-2-ethyl-6-iodo-N-(4-iodophenyl)-3-methyl-1,2,3,4-tetrahydroquinolin-4-amine (CID 100908510) is (2S,3R,4R)-2-ethyl-6-iodo-N-(4-iodophenyl)-3-methyl-1,2,3,4-tetrahydroquinolin-4-amine.
What is the SMILES notation for (2S,3R,4R)-2-ethyl-6-iodo-N-(4-iodophenyl)-3-methyl-1,2,3,4-tetrahydroquinolin-4-amine?
The canonical SMILES for (2S,3R,4R)-2-ethyl-6-iodo-N-(4-iodophenyl)-3-methyl-1,2,3,4-tetrahydroquinolin-4-amine is CC[C@@H]1Nc2ccc(I)cc2[C@H](Nc2ccc(I)cc2)[C@@H]1C.
What is the InChIKey of (2S,3R,4R)-2-ethyl-6-iodo-N-(4-iodophenyl)-3-methyl-1,2,3,4-tetrahydroquinolin-4-amine?
The InChIKey is SDJSGMVBYLBKBG-DPZKZMLUSA-N. The full InChI is InChI=1S/C18H20I2N2/c1-3-16-11(2)18(21-14-7-4-12(19)5-8-14)15-10-13(20)6-9-17(15)22-16/h4-11,16,18,21-22H,3H2,1-2H3/t11-,16+,18-/m1/s1.
What are the key properties of (2S,3R,4R)-2-ethyl-6-iodo-N-(4-iodophenyl)-3-methyl-1,2,3,4-tetrahydroquinolin-4-amine?
(2S,3R,4R)-2-ethyl-6-iodo-N-(4-iodophenyl)-3-methyl-1,2,3,4-tetrahydroquinolin-4-amine has a molecular weight of 518.18 g/mol, XLogP of 5.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2-ethyl-6-iodo-N-(4-iodophenyl)-3-methyl-1,2,3,4-tetrahydroquinolin-4-amine is sourced from PubChem (CID 100908510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).