3,3-diethoxy-5-propoxyisoindol-1-amine

C15H22N2O3 — CID 21470771

IUPAC3,3-diethoxy-5-propoxyisoindol-1-amine
SMILESCCCOc1ccc2c(c1)C(OCC)(OCC)N=C2N
InChIInChI=1S/C15H22N2O3/c1-4-9-18-11-7-8-12-13(10-11)15(19-5-2,20-6-3)17-14(12)16/h7-8,10H,4-6,9H2,1-3H3,(H2,16,17)
InChIKeySKMFNKFYOBLJDE-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.38
Rot. Bonds7

About 3,3-diethoxy-5-propoxyisoindol-1-amine

3,3-diethoxy-5-propoxyisoindol-1-amine (PubChem CID 21470771) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3,3-diethoxy-5-propoxyisoindol-1-amine.

Molecular Properties

Compound Name3,3-diethoxy-5-propoxyisoindol-1-amine
PubChem CID21470771
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3,3-diethoxy-5-propoxyisoindol-1-amine
SMILESCCCOc1ccc2c(c1)C(OCC)(OCC)N=C2N
InChIInChI=1S/C15H22N2O3/c1-4-9-18-11-7-8-12-13(10-11)15(19-5-2,20-6-3)17-14(12)16/h7-8,10H,4-6,9H2,1-3H3,(H2,16,17)
InChIKeySKMFNKFYOBLJDE-UHFFFAOYSA-N
XLogP2.38
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,3-diethoxy-5-propoxyisoindol-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-butoxy-3,3-dimethoxyisoindol-1-amine
CID 21470870
2-ethoxy-4-propoxyaniline
CID 63677806
6'-octoxyspiro[1,3-dioxolane-2,3'-isoindole]-1'-amine
CID 139699022
5-propoxy-2,1,3-benzoxadiazole
CID 142905316
2-methyl-5-propoxy-3H-isoindol-1-one
CID 143666235
5-propoxy-2-(1,3,5-trimethylpyrazol-4-yl)benzaldehyde
CID 172651292
1,2-dimethyl-4-propoxybenzene
CID 23549082
5-propoxy-2-benzofuran-1,3-dione
CID 139672196
1-(2-amino-5-propoxyphenyl)butan-1-one
CID 112541199
2-amino-5-propoxybenzoic acid
CID 12719187
ethyl 1-methyl-7-propoxy-3H-2-benzazepine-4-carboxylate
CID 134997320
2-methyl-6-propoxyquinolin-4-amine
CID 62329208

Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxy-5-propoxyisoindol-1-amine?
The IUPAC name of 3,3-diethoxy-5-propoxyisoindol-1-amine (CID 21470771) is 3,3-diethoxy-5-propoxyisoindol-1-amine.
What is the SMILES notation for 3,3-diethoxy-5-propoxyisoindol-1-amine?
The canonical SMILES for 3,3-diethoxy-5-propoxyisoindol-1-amine is CCCOc1ccc2c(c1)C(OCC)(OCC)N=C2N.
What is the InChIKey of 3,3-diethoxy-5-propoxyisoindol-1-amine?
The InChIKey is SKMFNKFYOBLJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-9-18-11-7-8-12-13(10-11)15(19-5-2,20-6-3)17-14(12)16/h7-8,10H,4-6,9H2,1-3H3,(H2,16,17).
What are the key properties of 3,3-diethoxy-5-propoxyisoindol-1-amine?
3,3-diethoxy-5-propoxyisoindol-1-amine has a molecular weight of 278.35 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxy-5-propoxyisoindol-1-amine is sourced from PubChem (CID 21470771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).