2-[2-[amino(phenyl)methyl]phenyl]-4-methylbenzene-1,3-dicarboxylic acid

C22H19NO4 — CID 174756113

IUPAC2-[2-[amino(phenyl)methyl]phenyl]-4-methylbenzene-1,3-dicarboxylic acid
SMILESCc1ccc(C(=O)O)c(-c2ccccc2C(N)c2ccccc2)c1C(=O)O
InChIInChI=1S/C22H19NO4/c1-13-11-12-17(21(24)25)19(18(13)22(26)27)15-9-5-6-10-16(15)20(23)14-7-3-2-4-8-14/h2-12,20H,23H2,1H3,(H,24,25)(H,26,27)
InChIKeyGZNXVFAKISQUTQ-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.11
Rot. Bonds5

About 2-[2-[amino(phenyl)methyl]phenyl]-4-methylbenzene-1,3-dicarboxylic acid

2-[2-[amino(phenyl)methyl]phenyl]-4-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174756113) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[2-[amino(phenyl)methyl]phenyl]-4-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[2-[amino(phenyl)methyl]phenyl]-4-methylbenzene-1,3-dicarboxylic acid
PubChem CID174756113
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name2-[2-[amino(phenyl)methyl]phenyl]-4-methylbenzene-1,3-dicarboxylic acid
SMILESCc1ccc(C(=O)O)c(-c2ccccc2C(N)c2ccccc2)c1C(=O)O
InChIInChI=1S/C22H19NO4/c1-13-11-12-17(21(24)25)19(18(13)22(26)27)15-9-5-6-10-16(15)20(23)14-7-3-2-4-8-14/h2-12,20H,23H2,1H3,(H,24,25)(H,26,27)
InChIKeyGZNXVFAKISQUTQ-UHFFFAOYSA-N
XLogP4.11
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[2-[amino(phenyl)methyl]phenyl]-4-methylbenzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[amino(phenyl)methyl]phenyl]-4-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-[2-[amino(phenyl)methyl]phenyl]-4-methylbenzene-1,3-dicarboxylic acid (CID 174756113) is 2-[2-[amino(phenyl)methyl]phenyl]-4-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[2-[amino(phenyl)methyl]phenyl]-4-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[2-[amino(phenyl)methyl]phenyl]-4-methylbenzene-1,3-dicarboxylic acid is Cc1ccc(C(=O)O)c(-c2ccccc2C(N)c2ccccc2)c1C(=O)O.
What is the InChIKey of 2-[2-[amino(phenyl)methyl]phenyl]-4-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is GZNXVFAKISQUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c1-13-11-12-17(21(24)25)19(18(13)22(26)27)15-9-5-6-10-16(15)20(23)14-7-3-2-4-8-14/h2-12,20H,23H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[2-[amino(phenyl)methyl]phenyl]-4-methylbenzene-1,3-dicarboxylic acid?
2-[2-[amino(phenyl)methyl]phenyl]-4-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 361.40 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[amino(phenyl)methyl]phenyl]-4-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174756113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).