3-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanamide

C12H19N3O — CID 83212936

IUPAC3-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanamide
SMILESCC(Cn1cc2c(c1)C(N)CCC2)C(N)=O
InChIInChI=1S/C12H19N3O/c1-8(12(14)16)5-15-6-9-3-2-4-11(13)10(9)7-15/h6-8,11H,2-5,13H2,1H3,(H2,14,16)
InChIKeyIISLCRBMXIYJKN-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.95
Rot. Bonds3

About 3-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanamide

3-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanamide (PubChem CID 83212936) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanamide.

Molecular Properties

Compound Name3-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanamide
PubChem CID83212936
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name3-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanamide
SMILESCC(Cn1cc2c(c1)C(N)CCC2)C(N)=O
InChIInChI=1S/C12H19N3O/c1-8(12(14)16)5-15-6-9-3-2-4-11(13)10(9)7-15/h6-8,11H,2-5,13H2,1H3,(H2,14,16)
InChIKeyIISLCRBMXIYJKN-UHFFFAOYSA-N
XLogP0.95
TPSA74.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)pentan-1-ol
CID 83212759
2-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 83213511
5-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)pentanenitrile
CID 83212215
2-(2-propan-2-yloxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 83208015
2-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydroisoindol-4-amine
CID 114526233
2-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine
CID 83212352
2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
CID 83213381
2-(4-amino-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)-N-(2-methylbutan-2-yl)acetamide
CID 83208515
2-(oxan-4-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine
CID 83213384
2-(2-butoxyethyl)-4,5,6,7-tetrahydroisoindol-4-amine
CID 83213099
2-(4-amino-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)acetonitrile
CID 83208428
2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
CID 83212970

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanamide?
The IUPAC name of 3-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanamide (CID 83212936) is 3-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanamide.
What is the SMILES notation for 3-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanamide?
The canonical SMILES for 3-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanamide is CC(Cn1cc2c(c1)C(N)CCC2)C(N)=O.
What is the InChIKey of 3-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanamide?
The InChIKey is IISLCRBMXIYJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-8(12(14)16)5-15-6-9-3-2-4-11(13)10(9)7-15/h6-8,11H,2-5,13H2,1H3,(H2,14,16).
What are the key properties of 3-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanamide?
3-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanamide has a molecular weight of 221.30 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanamide is sourced from PubChem (CID 83212936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).