propyl 4-amino-2-(3-methylbutan-2-yl)-1,3-dihydroisoindole-5-carboxylate

C17H26N2O2 — CID 63101817

IUPACpropyl 4-amino-2-(3-methylbutan-2-yl)-1,3-dihydroisoindole-5-carboxylate
SMILESCCCOC(=O)c1ccc2c(c1N)CN(C(C)C(C)C)C2
InChIInChI=1S/C17H26N2O2/c1-5-8-21-17(20)14-7-6-13-9-19(12(4)11(2)3)10-15(13)16(14)18/h6-7,11-12H,5,8-10,18H2,1-4H3
InChIKeyGINBDYUYYDCGIA-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.20
Rot. Bonds5

About propyl 4-amino-2-(3-methylbutan-2-yl)-1,3-dihydroisoindole-5-carboxylate

propyl 4-amino-2-(3-methylbutan-2-yl)-1,3-dihydroisoindole-5-carboxylate (PubChem CID 63101817) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is propyl 4-amino-2-(3-methylbutan-2-yl)-1,3-dihydroisoindole-5-carboxylate.

Molecular Properties

Compound Namepropyl 4-amino-2-(3-methylbutan-2-yl)-1,3-dihydroisoindole-5-carboxylate
PubChem CID63101817
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Namepropyl 4-amino-2-(3-methylbutan-2-yl)-1,3-dihydroisoindole-5-carboxylate
SMILESCCCOC(=O)c1ccc2c(c1N)CN(C(C)C(C)C)C2
InChIInChI=1S/C17H26N2O2/c1-5-8-21-17(20)14-7-6-13-9-19(12(4)11(2)3)10-15(13)16(14)18/h6-7,11-12H,5,8-10,18H2,1-4H3
InChIKeyGINBDYUYYDCGIA-UHFFFAOYSA-N
XLogP3.20
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-amino-2-propyl-1,3-dihydroisoindole-5-carboxylate
CID 55149941
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CID 80713538
propyl 2-amino-4-chloro-3-(methoxymethyl)benzoate
CID 80712724
propyl 2-amino-5-propan-2-ylbenzoate
CID 60835483
propyl 2-amino-4-chlorobenzoate
CID 28690133
propyl 2-amino-4-(2-ethoxyethoxymethyl)-3-methylbenzoate
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propyl 2-amino-3-(methylsulfanylmethyl)benzoate
CID 104721964

Frequently Asked Questions

What is the IUPAC name of propyl 4-amino-2-(3-methylbutan-2-yl)-1,3-dihydroisoindole-5-carboxylate?
The IUPAC name of propyl 4-amino-2-(3-methylbutan-2-yl)-1,3-dihydroisoindole-5-carboxylate (CID 63101817) is propyl 4-amino-2-(3-methylbutan-2-yl)-1,3-dihydroisoindole-5-carboxylate.
What is the SMILES notation for propyl 4-amino-2-(3-methylbutan-2-yl)-1,3-dihydroisoindole-5-carboxylate?
The canonical SMILES for propyl 4-amino-2-(3-methylbutan-2-yl)-1,3-dihydroisoindole-5-carboxylate is CCCOC(=O)c1ccc2c(c1N)CN(C(C)C(C)C)C2.
What is the InChIKey of propyl 4-amino-2-(3-methylbutan-2-yl)-1,3-dihydroisoindole-5-carboxylate?
The InChIKey is GINBDYUYYDCGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-5-8-21-17(20)14-7-6-13-9-19(12(4)11(2)3)10-15(13)16(14)18/h6-7,11-12H,5,8-10,18H2,1-4H3.
What are the key properties of propyl 4-amino-2-(3-methylbutan-2-yl)-1,3-dihydroisoindole-5-carboxylate?
propyl 4-amino-2-(3-methylbutan-2-yl)-1,3-dihydroisoindole-5-carboxylate has a molecular weight of 290.41 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-amino-2-(3-methylbutan-2-yl)-1,3-dihydroisoindole-5-carboxylate is sourced from PubChem (CID 63101817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).