3-[(2-iodo-1,3-dihydroisoindol-5-yl)oxy]propan-1-amine

C11H15IN2O — CID 148510834

IUPAC3-[(2-iodo-1,3-dihydroisoindol-5-yl)oxy]propan-1-amine
SMILESNCCCOc1ccc2c(c1)CN(I)C2
InChIInChI=1S/C11H15IN2O/c12-14-7-9-2-3-11(6-10(9)8-14)15-5-1-4-13/h2-3,6H,1,4-5,7-8,13H2
InChIKeyMMMBKNDQMGKFSW-UHFFFAOYSA-N
MW318.16 g/mol
LogP2.08
Rot. Bonds4

About 3-[(2-iodo-1,3-dihydroisoindol-5-yl)oxy]propan-1-amine

3-[(2-iodo-1,3-dihydroisoindol-5-yl)oxy]propan-1-amine (PubChem CID 148510834) has the molecular formula C11H15IN2O and a molecular weight of 318.16 g/mol. Its IUPAC name is 3-[(2-iodo-1,3-dihydroisoindol-5-yl)oxy]propan-1-amine.

Molecular Properties

Compound Name3-[(2-iodo-1,3-dihydroisoindol-5-yl)oxy]propan-1-amine
PubChem CID148510834
Molecular FormulaC11H15IN2O
Molecular Weight318.16 g/mol
Exact Mass318.02
IUPAC Name3-[(2-iodo-1,3-dihydroisoindol-5-yl)oxy]propan-1-amine
SMILESNCCCOc1ccc2c(c1)CN(I)C2
InChIInChI=1S/C11H15IN2O/c12-14-7-9-2-3-11(6-10(9)8-14)15-5-1-4-13/h2-3,6H,1,4-5,7-8,13H2
InChIKeyMMMBKNDQMGKFSW-UHFFFAOYSA-N
XLogP2.08
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-iodo-1,3-dihydroisoindol-5-yl)oxy]propan-1-amine?
The IUPAC name of 3-[(2-iodo-1,3-dihydroisoindol-5-yl)oxy]propan-1-amine (CID 148510834) is 3-[(2-iodo-1,3-dihydroisoindol-5-yl)oxy]propan-1-amine.
What is the SMILES notation for 3-[(2-iodo-1,3-dihydroisoindol-5-yl)oxy]propan-1-amine?
The canonical SMILES for 3-[(2-iodo-1,3-dihydroisoindol-5-yl)oxy]propan-1-amine is NCCCOc1ccc2c(c1)CN(I)C2.
What is the InChIKey of 3-[(2-iodo-1,3-dihydroisoindol-5-yl)oxy]propan-1-amine?
The InChIKey is MMMBKNDQMGKFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O/c12-14-7-9-2-3-11(6-10(9)8-14)15-5-1-4-13/h2-3,6H,1,4-5,7-8,13H2.
What are the key properties of 3-[(2-iodo-1,3-dihydroisoindol-5-yl)oxy]propan-1-amine?
3-[(2-iodo-1,3-dihydroisoindol-5-yl)oxy]propan-1-amine has a molecular weight of 318.16 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-iodo-1,3-dihydroisoindol-5-yl)oxy]propan-1-amine is sourced from PubChem (CID 148510834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).