5-amino-2-(3-methoxy-3-methylbutyl)isoindole-1,3-dione

C14H18N2O3 — CID 103033677

IUPAC5-amino-2-(3-methoxy-3-methylbutyl)isoindole-1,3-dione
SMILESCOC(C)(C)CCN1C(=O)c2ccc(N)cc2C1=O
InChIInChI=1S/C14H18N2O3/c1-14(2,19-3)6-7-16-12(17)10-5-4-9(15)8-11(10)13(16)18/h4-5,8H,6-7,15H2,1-3H3
InChIKeyQDTCPLZCWUKDBP-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.68
Rot. Bonds4

About 5-amino-2-(3-methoxy-3-methylbutyl)isoindole-1,3-dione

5-amino-2-(3-methoxy-3-methylbutyl)isoindole-1,3-dione (PubChem CID 103033677) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-amino-2-(3-methoxy-3-methylbutyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-(3-methoxy-3-methylbutyl)isoindole-1,3-dione
PubChem CID103033677
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name5-amino-2-(3-methoxy-3-methylbutyl)isoindole-1,3-dione
SMILESCOC(C)(C)CCN1C(=O)c2ccc(N)cc2C1=O
InChIInChI=1S/C14H18N2O3/c1-14(2,19-3)6-7-16-12(17)10-5-4-9(15)8-11(10)13(16)18/h4-5,8H,6-7,15H2,1-3H3
InChIKeyQDTCPLZCWUKDBP-UHFFFAOYSA-N
XLogP1.68
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]isoindole-1,3-dione
CID 142988145
5-amino-2-(2-aminoethyl)isoindole-1,3-dione
CID 82506823
5-amino-2-dodecylisoindole-1,3-dione
CID 100925036
5-amino-2-decylisoindole-1,3-dione
CID 132514130
5-amino-2-[2-[methyl(propan-2-yl)amino]ethyl]isoindole-1,3-dione
CID 62640881
5-amino-2-[2-(3-methylbutoxy)ethyl]isoindole-1,3-dione
CID 61484040
5-amino-2-[(dimethylamino)methyl]isoindole-1,3-dione
CID 21307299
5-amino-2-(2-propan-2-ylsulfonylethyl)isoindole-1,3-dione
CID 106724648
5-amino-2-[3-(dimethylamino)-2,2-dimethylpropyl]isoindole-1,3-dione
CID 28773057
5-amino-2-(3-methylpentan-3-yl)isoindole-1,3-dione
CID 114174283
5-amino-2-[2-(1-methylpyrazol-4-yl)ethyl]isoindole-1,3-dione
CID 80689338
5-amino-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]isoindole-1,3-dione
CID 63330270

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-methoxy-3-methylbutyl)isoindole-1,3-dione?
The IUPAC name of 5-amino-2-(3-methoxy-3-methylbutyl)isoindole-1,3-dione (CID 103033677) is 5-amino-2-(3-methoxy-3-methylbutyl)isoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-(3-methoxy-3-methylbutyl)isoindole-1,3-dione?
The canonical SMILES for 5-amino-2-(3-methoxy-3-methylbutyl)isoindole-1,3-dione is COC(C)(C)CCN1C(=O)c2ccc(N)cc2C1=O.
What is the InChIKey of 5-amino-2-(3-methoxy-3-methylbutyl)isoindole-1,3-dione?
The InChIKey is QDTCPLZCWUKDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-14(2,19-3)6-7-16-12(17)10-5-4-9(15)8-11(10)13(16)18/h4-5,8H,6-7,15H2,1-3H3.
What are the key properties of 5-amino-2-(3-methoxy-3-methylbutyl)isoindole-1,3-dione?
5-amino-2-(3-methoxy-3-methylbutyl)isoindole-1,3-dione has a molecular weight of 262.31 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-methoxy-3-methylbutyl)isoindole-1,3-dione is sourced from PubChem (CID 103033677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).