4-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propylamino)butanoic acid

C16H24N2O2 — CID 62230995

IUPAC4-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propylamino)butanoic acid
SMILESCCCNC(C)(CCN1Cc2ccccc2C1)C(=O)O
InChIInChI=1S/C16H24N2O2/c1-3-9-17-16(2,15(19)20)8-10-18-11-13-6-4-5-7-14(13)12-18/h4-7,17H,3,8-12H2,1-2H3,(H,19,20)
InChIKeyWFYIQJHOBQPASG-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.24
Rot. Bonds7

About 4-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propylamino)butanoic acid

4-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propylamino)butanoic acid (PubChem CID 62230995) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propylamino)butanoic acid
PubChem CID62230995
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name4-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propylamino)butanoic acid
SMILESCCCNC(C)(CCN1Cc2ccccc2C1)C(=O)O
InChIInChI=1S/C16H24N2O2/c1-3-9-17-16(2,15(19)20)8-10-18-11-13-6-4-5-7-14(13)12-18/h4-7,17H,3,8-12H2,1-2H3,(H,19,20)
InChIKeyWFYIQJHOBQPASG-UHFFFAOYSA-N
XLogP2.24
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1,3-dihydroisoindol-2-yl)-2-(ethylamino)-2-methylpentanoic acid
CID 62229962
4-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propylamino)butan-1-ol
CID 64786243
6-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propylamino)hexan-1-ol
CID 64789156
4-(4,4-dimethylazepan-1-yl)-2-methyl-2-(propylamino)butanoic acid
CID 65282090
2-phenyl-2-(propylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 116693516
2-amino-4-(1,3-dihydroisoindol-2-yl)-2-methylbutanamide
CID 62231177
N-[2-(1,3-dihydroisoindol-2-yl)ethyl]propan-1-amine
CID 62204668
3-(2-methoxyphenyl)-2-methyl-2-(propylamino)propanoic acid
CID 60929115
4-[2-(hydroxymethyl)phenoxy]-2-methyl-2-(propylamino)butanoic acid
CID 63654688
N-[2-(1,3-dihydroisoindol-2-yl)ethyl]hexanamide
CID 154775188
4-(1,3-dihydroisoindol-2-yl)-2-(ethylamino)-2-methylpentanoic acid
CID 64704930
5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-methyl-2-(propylamino)pentanoic acid
CID 63026131

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propylamino)butanoic acid?
The IUPAC name of 4-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propylamino)butanoic acid (CID 62230995) is 4-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propylamino)butanoic acid.
What is the SMILES notation for 4-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propylamino)butanoic acid?
The canonical SMILES for 4-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propylamino)butanoic acid is CCCNC(C)(CCN1Cc2ccccc2C1)C(=O)O.
What is the InChIKey of 4-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propylamino)butanoic acid?
The InChIKey is WFYIQJHOBQPASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-9-17-16(2,15(19)20)8-10-18-11-13-6-4-5-7-14(13)12-18/h4-7,17H,3,8-12H2,1-2H3,(H,19,20).
What are the key properties of 4-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propylamino)butanoic acid?
4-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propylamino)butanoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propylamino)butanoic acid is sourced from PubChem (CID 62230995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).