4-[(dimethylamino)methyl]-1,3-dihydroisoindole-2-carboxylic acid

C12H16N2O2 — CID 142714659

IUPAC4-[(dimethylamino)methyl]-1,3-dihydroisoindole-2-carboxylic acid
SMILESCN(C)Cc1cccc2c1CN(C(=O)O)C2
InChIInChI=1S/C12H16N2O2/c1-13(2)6-9-4-3-5-10-7-14(12(15)16)8-11(9)10/h3-5H,6-8H2,1-2H3,(H,15,16)
InChIKeyCWBNWHBNUQEUFW-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.74
Rot. Bonds2

About 4-[(dimethylamino)methyl]-1,3-dihydroisoindole-2-carboxylic acid

4-[(dimethylamino)methyl]-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 142714659) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-1,3-dihydroisoindole-2-carboxylic acid
PubChem CID142714659
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name4-[(dimethylamino)methyl]-1,3-dihydroisoindole-2-carboxylic acid
SMILESCN(C)Cc1cccc2c1CN(C(=O)O)C2
InChIInChI=1S/C12H16N2O2/c1-13(2)6-9-4-3-5-10-7-14(12(15)16)8-11(9)10/h3-5H,6-8H2,1-2H3,(H,15,16)
InChIKeyCWBNWHBNUQEUFW-UHFFFAOYSA-N
XLogP1.74
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-1,3-dihydroisoindole-2-carboxylic acid?
The IUPAC name of 4-[(dimethylamino)methyl]-1,3-dihydroisoindole-2-carboxylic acid (CID 142714659) is 4-[(dimethylamino)methyl]-1,3-dihydroisoindole-2-carboxylic acid.
What is the SMILES notation for 4-[(dimethylamino)methyl]-1,3-dihydroisoindole-2-carboxylic acid?
The canonical SMILES for 4-[(dimethylamino)methyl]-1,3-dihydroisoindole-2-carboxylic acid is CN(C)Cc1cccc2c1CN(C(=O)O)C2.
What is the InChIKey of 4-[(dimethylamino)methyl]-1,3-dihydroisoindole-2-carboxylic acid?
The InChIKey is CWBNWHBNUQEUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-13(2)6-9-4-3-5-10-7-14(12(15)16)8-11(9)10/h3-5H,6-8H2,1-2H3,(H,15,16).
What are the key properties of 4-[(dimethylamino)methyl]-1,3-dihydroisoindole-2-carboxylic acid?
4-[(dimethylamino)methyl]-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 142714659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).