3,3-dimethoxy-4-propoxyisoindol-1-amine

C13H18N2O3 — CID 21471035

IUPAC3,3-dimethoxy-4-propoxyisoindol-1-amine
SMILESCCCOc1cccc2c1C(OC)(OC)N=C2N
InChIInChI=1S/C13H18N2O3/c1-4-8-18-10-7-5-6-9-11(10)13(16-2,17-3)15-12(9)14/h5-7H,4,8H2,1-3H3,(H2,14,15)
InChIKeyRXNZNEWFPPYYNP-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.60
Rot. Bonds5

About 3,3-dimethoxy-4-propoxyisoindol-1-amine

3,3-dimethoxy-4-propoxyisoindol-1-amine (PubChem CID 21471035) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3,3-dimethoxy-4-propoxyisoindol-1-amine.

Molecular Properties

Compound Name3,3-dimethoxy-4-propoxyisoindol-1-amine
PubChem CID21471035
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3,3-dimethoxy-4-propoxyisoindol-1-amine
SMILESCCCOc1cccc2c1C(OC)(OC)N=C2N
InChIInChI=1S/C13H18N2O3/c1-4-8-18-10-7-5-6-9-11(10)13(16-2,17-3)15-12(9)14/h5-7H,4,8H2,1-3H3,(H2,14,15)
InChIKeyRXNZNEWFPPYYNP-UHFFFAOYSA-N
XLogP1.60
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,3-diethoxy-7-propoxyisoindol-1-amine
CID 21470796
5-butoxy-3,3-dimethoxyisoindol-1-amine
CID 21470870
2-methyl-3-propoxyaniline
CID 23134606
3,3-diethoxy-5-propoxyisoindol-1-amine
CID 21470771
(2-methoxy-6-propoxyphenyl)methanamine
CID 118156685
4-(2-propoxyphenyl)phthalazin-1-amine
CID 104663111
1-(chloromethoxy)-2-propoxybenzene
CID 79530194
3-methoxy-7-nitro-3-propoxyisoindol-1-amine
CID 139696969
2-[3-(2-propoxyphenyl)-1H-pyrazol-5-yl]aniline
CID 54852189
2-hydroxy-4-propoxyindene-1,3-dione
CID 139638106
potassium 2-propoxyphenolate
CID 23686802
1'-propoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 68577523

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-4-propoxyisoindol-1-amine?
The IUPAC name of 3,3-dimethoxy-4-propoxyisoindol-1-amine (CID 21471035) is 3,3-dimethoxy-4-propoxyisoindol-1-amine.
What is the SMILES notation for 3,3-dimethoxy-4-propoxyisoindol-1-amine?
The canonical SMILES for 3,3-dimethoxy-4-propoxyisoindol-1-amine is CCCOc1cccc2c1C(OC)(OC)N=C2N.
What is the InChIKey of 3,3-dimethoxy-4-propoxyisoindol-1-amine?
The InChIKey is RXNZNEWFPPYYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-8-18-10-7-5-6-9-11(10)13(16-2,17-3)15-12(9)14/h5-7H,4,8H2,1-3H3,(H2,14,15).
What are the key properties of 3,3-dimethoxy-4-propoxyisoindol-1-amine?
3,3-dimethoxy-4-propoxyisoindol-1-amine has a molecular weight of 250.30 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-4-propoxyisoindol-1-amine is sourced from PubChem (CID 21471035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).