5,6-Bis(ethoxymethyl)-3-iminoisoindol-1-amine

C14H19N3O2 — CID 12606472

IUPAC5,6-bis(ethoxymethyl)-3-iminoisoindol-1-amine
SMILESCCOCC1=CC2=C(C=C1COCC)C(=N)N=C2N
InChIInChI=1S/C14H19N3O2/c1-3-18-7-9-5-11-12(14(16)17-13(11)15)6-10(9)8-19-4-2/h5-6H,3-4,7-8H2,1-2H3,(H3,15,16,17)
InChIKeyZYSYNDGQOTVLNM-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.50
Rot. Bonds6

About 5,6-Bis(ethoxymethyl)-3-iminoisoindol-1-amine

5,6-Bis(ethoxymethyl)-3-iminoisoindol-1-amine (PubChem CID 12606472) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 5,6-bis(ethoxymethyl)-3-iminoisoindol-1-amine.

Molecular Properties

Compound Name5,6-Bis(ethoxymethyl)-3-iminoisoindol-1-amine
PubChem CID12606472
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name5,6-bis(ethoxymethyl)-3-iminoisoindol-1-amine
SMILESCCOCC1=CC2=C(C=C1COCC)C(=N)N=C2N
InChIInChI=1S/C14H19N3O2/c1-3-18-7-9-5-11-12(14(16)17-13(11)15)6-10(9)8-19-4-2/h5-6H,3-4,7-8H2,1-2H3,(H3,15,16,17)
InChIKeyZYSYNDGQOTVLNM-UHFFFAOYSA-N
XLogP0.50
TPSA80.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity357

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Imino-5,6-bis(2,2,2-trifluoroethoxymethyl)isoindol-1-amine
CID 12606474
3,3-Diethoxyisoindol-1-amine
CID 2985018
7-Imino-12,13-dimethylidene-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9-tetraen-5-amine
CID 134892898
Sbb040173
CID 12286810
3-Methoxy-1H-isoindol-1-imine
CID 12328983
3-methoxy-3H-isoindol-1-amine
CID 13353217
3-Imino-5,6-bis(octoxymethyl)isoindol-1-amine
CID 86163181
7-Imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9,12-pentaen-5-amine
CID 134871538
3-Fluoro-5-(heptoxymethyl)benzenecarboximidamide
CID 81540220
3-Fluoro-5-(hexoxymethyl)benzenecarboximidamide
CID 81540506
3-Fluoro-5-(3-methoxypropoxymethyl)benzenecarboximidamide
CID 81540507
3-Fluoro-5-(octoxymethyl)benzenecarboximidamide
CID 81540581

Frequently Asked Questions

What is the IUPAC name of 5,6-Bis(ethoxymethyl)-3-iminoisoindol-1-amine?
The IUPAC name of 5,6-Bis(ethoxymethyl)-3-iminoisoindol-1-amine (CID 12606472) is 5,6-bis(ethoxymethyl)-3-iminoisoindol-1-amine.
What is the SMILES notation for 5,6-Bis(ethoxymethyl)-3-iminoisoindol-1-amine?
The canonical SMILES for 5,6-Bis(ethoxymethyl)-3-iminoisoindol-1-amine is CCOCC1=CC2=C(C=C1COCC)C(=N)N=C2N.
What is the InChIKey of 5,6-Bis(ethoxymethyl)-3-iminoisoindol-1-amine?
The InChIKey is ZYSYNDGQOTVLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-3-18-7-9-5-11-12(14(16)17-13(11)15)6-10(9)8-19-4-2/h5-6H,3-4,7-8H2,1-2H3,(H3,15,16,17).
What are the key properties of 5,6-Bis(ethoxymethyl)-3-iminoisoindol-1-amine?
5,6-Bis(ethoxymethyl)-3-iminoisoindol-1-amine has a molecular weight of 261.32 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-Bis(ethoxymethyl)-3-iminoisoindol-1-amine is sourced from PubChem (CID 12606472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).