(6-iodo-3,4-dihydro-2H-chromen-2-yl)methanamine;1-[(6-iodo-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-2-ol;2-methyloxirane

C26H36I2N2O4 — CID 160800035

IUPAC(6-iodo-3,4-dihydro-2H-chromen-2-yl)methanamine;1-[(6-iodo-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-2-ol;2-methyloxirane
SMILESCC(O)CNCC1CCc2cc(I)ccc2O1.CC1CO1.NCC1CCc2cc(I)ccc2O1
InChIInChI=1S/C13H18INO2.C10H12INO.C3H6O/c1-9(16)7-15-8-12-4-2-10-6-11(14)3-5-13(10)17-12;11-8-2-4-10-7(5-8)1-3-9(6-12)13-10;1-3-2-4-3/h3,5-6,9,12,15-16H,2,4,7-8H2,1H3;2,4-5,9H,1,3,6,12H2;3H,2H2,1H3
InChIKeySCYKOMNRNXSTSM-UHFFFAOYSA-N
MW694.39 g/mol
LogP4.30
Rot. Bonds5

About (6-iodo-3,4-dihydro-2H-chromen-2-yl)methanamine;1-[(6-iodo-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-2-ol;2-methyloxirane

(6-iodo-3,4-dihydro-2H-chromen-2-yl)methanamine;1-[(6-iodo-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-2-ol;2-methyloxirane (PubChem CID 160800035) has the molecular formula C26H36I2N2O4 and a molecular weight of 694.39 g/mol. Its IUPAC name is (6-iodo-3,4-dihydro-2H-chromen-2-yl)methanamine;1-[(6-iodo-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-2-ol;2-methyloxirane.

Molecular Properties

Compound Name(6-iodo-3,4-dihydro-2H-chromen-2-yl)methanamine;1-[(6-iodo-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-2-ol;2-methyloxirane
PubChem CID160800035
Molecular FormulaC26H36I2N2O4
Molecular Weight694.39 g/mol
Exact Mass694.08
IUPAC Name(6-iodo-3,4-dihydro-2H-chromen-2-yl)methanamine;1-[(6-iodo-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-2-ol;2-methyloxirane
SMILESCC(O)CNCC1CCc2cc(I)ccc2O1.CC1CO1.NCC1CCc2cc(I)ccc2O1
InChIInChI=1S/C13H18INO2.C10H12INO.C3H6O/c1-9(16)7-15-8-12-4-2-10-6-11(14)3-5-13(10)17-12;11-8-2-4-10-7(5-8)1-3-9(6-12)13-10;1-3-2-4-3/h3,5-6,9,12,15-16H,2,4,7-8H2,1H3;2,4-5,9H,1,3,6,12H2;3H,2H2,1H3
InChIKeySCYKOMNRNXSTSM-UHFFFAOYSA-N
XLogP4.30
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.39
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-iodo-3,4-dihydro-2H-chromen-2-yl)methanamine;1-[(6-iodo-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-2-ol;2-methyloxirane?
The IUPAC name of (6-iodo-3,4-dihydro-2H-chromen-2-yl)methanamine;1-[(6-iodo-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-2-ol;2-methyloxirane (CID 160800035) is (6-iodo-3,4-dihydro-2H-chromen-2-yl)methanamine;1-[(6-iodo-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-2-ol;2-methyloxirane.
What is the SMILES notation for (6-iodo-3,4-dihydro-2H-chromen-2-yl)methanamine;1-[(6-iodo-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-2-ol;2-methyloxirane?
The canonical SMILES for (6-iodo-3,4-dihydro-2H-chromen-2-yl)methanamine;1-[(6-iodo-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-2-ol;2-methyloxirane is CC(O)CNCC1CCc2cc(I)ccc2O1.CC1CO1.NCC1CCc2cc(I)ccc2O1.
What is the InChIKey of (6-iodo-3,4-dihydro-2H-chromen-2-yl)methanamine;1-[(6-iodo-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-2-ol;2-methyloxirane?
The InChIKey is SCYKOMNRNXSTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO2.C10H12INO.C3H6O/c1-9(16)7-15-8-12-4-2-10-6-11(14)3-5-13(10)17-12;11-8-2-4-10-7(5-8)1-3-9(6-12)13-10;1-3-2-4-3/h3,5-6,9,12,15-16H,2,4,7-8H2,1H3;2,4-5,9H,1,3,6,12H2;3H,2H2,1H3.
What are the key properties of (6-iodo-3,4-dihydro-2H-chromen-2-yl)methanamine;1-[(6-iodo-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-2-ol;2-methyloxirane?
(6-iodo-3,4-dihydro-2H-chromen-2-yl)methanamine;1-[(6-iodo-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-2-ol;2-methyloxirane has a molecular weight of 694.39 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-iodo-3,4-dihydro-2H-chromen-2-yl)methanamine;1-[(6-iodo-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-2-ol;2-methyloxirane is sourced from PubChem (CID 160800035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).