2-(3-methoxypropyl)-3H-isoindol-1-imine;hydrobromide

C12H17BrN2O — CID 2978824

IUPAC2-(3-methoxypropyl)-3H-isoindol-1-imine;hydrobromide
SMILESBr.[H]/N=C1/c2ccccc2CN1CCCOC
InChIInChI=1S/C12H16N2O.BrH/c1-15-8-4-7-14-9-10-5-2-3-6-11(10)12(14)13;/h2-3,5-6,13H,4,7-9H2,1H3;1H/b13-12-;
InChIKeyIPAJWDGMOYHSSY-USGGBSEESA-N
MW285.18 g/mol
LogP2.44
Rot. Bonds4

About 2-(3-methoxypropyl)-3H-isoindol-1-imine;hydrobromide

2-(3-methoxypropyl)-3H-isoindol-1-imine;hydrobromide (PubChem CID 2978824) has the molecular formula C12H17BrN2O and a molecular weight of 285.18 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-3H-isoindol-1-imine;hydrobromide.

Molecular Properties

Compound Name2-(3-methoxypropyl)-3H-isoindol-1-imine;hydrobromide
PubChem CID2978824
Molecular FormulaC12H17BrN2O
Molecular Weight285.18 g/mol
Exact Mass284.05
IUPAC Name2-(3-methoxypropyl)-3H-isoindol-1-imine;hydrobromide
SMILESBr.[H]/N=C1/c2ccccc2CN1CCCOC
InChIInChI=1S/C12H16N2O.BrH/c1-15-8-4-7-14-9-10-5-2-3-6-11(10)12(14)13;/h2-3,5-6,13H,4,7-9H2,1H3;1H/b13-12-;
InChIKeyIPAJWDGMOYHSSY-USGGBSEESA-N
XLogP2.44
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-3H-isoindol-1-imine;hydrobromide?
The IUPAC name of 2-(3-methoxypropyl)-3H-isoindol-1-imine;hydrobromide (CID 2978824) is 2-(3-methoxypropyl)-3H-isoindol-1-imine;hydrobromide.
What is the SMILES notation for 2-(3-methoxypropyl)-3H-isoindol-1-imine;hydrobromide?
The canonical SMILES for 2-(3-methoxypropyl)-3H-isoindol-1-imine;hydrobromide is Br.[H]/N=C1/c2ccccc2CN1CCCOC.
What is the InChIKey of 2-(3-methoxypropyl)-3H-isoindol-1-imine;hydrobromide?
The InChIKey is IPAJWDGMOYHSSY-USGGBSEESA-N. The full InChI is InChI=1S/C12H16N2O.BrH/c1-15-8-4-7-14-9-10-5-2-3-6-11(10)12(14)13;/h2-3,5-6,13H,4,7-9H2,1H3;1H/b13-12-;.
What are the key properties of 2-(3-methoxypropyl)-3H-isoindol-1-imine;hydrobromide?
2-(3-methoxypropyl)-3H-isoindol-1-imine;hydrobromide has a molecular weight of 285.18 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-3H-isoindol-1-imine;hydrobromide is sourced from PubChem (CID 2978824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).