4-[2-(4-amino-3-methylphenyl)ethyl]benzene-1,3-dicarboxylic acid

C17H17NO4 — CID 174481865

IUPAC4-[2-(4-amino-3-methylphenyl)ethyl]benzene-1,3-dicarboxylic acid
SMILESCc1cc(CCc2ccc(C(=O)O)cc2C(=O)O)ccc1N
InChIInChI=1S/C17H17NO4/c1-10-8-11(3-7-15(10)18)2-4-12-5-6-13(16(19)20)9-14(12)17(21)22/h3,5-9H,2,4,18H2,1H3,(H,19,20)(H,21,22)
InChIKeyHOVAOPSHLLPXEX-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.76
Rot. Bonds5

About 4-[2-(4-amino-3-methylphenyl)ethyl]benzene-1,3-dicarboxylic acid

4-[2-(4-amino-3-methylphenyl)ethyl]benzene-1,3-dicarboxylic acid (PubChem CID 174481865) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[2-(4-amino-3-methylphenyl)ethyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-(4-amino-3-methylphenyl)ethyl]benzene-1,3-dicarboxylic acid
PubChem CID174481865
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name4-[2-(4-amino-3-methylphenyl)ethyl]benzene-1,3-dicarboxylic acid
SMILESCc1cc(CCc2ccc(C(=O)O)cc2C(=O)O)ccc1N
InChIInChI=1S/C17H17NO4/c1-10-8-11(3-7-15(10)18)2-4-12-5-6-13(16(19)20)9-14(12)17(21)22/h3,5-9H,2,4,18H2,1H3,(H,19,20)(H,21,22)
InChIKeyHOVAOPSHLLPXEX-UHFFFAOYSA-N
XLogP2.76
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-aminophenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174561406
4-[2-[4-[2-(4-amino-3-methylphenyl)ethyl]phenyl]ethyl]-2-methylaniline
CID 68660073
2-methyl-4-[2-[2-(2-phenylethyl)phenyl]ethyl]benzoic acid
CID 22675489
4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid
CID 10130757
4-amino-3-hydroxybenzoic acid;4-amino-3-methylbenzoic acid
CID 70365810
2-methyl-4-(2-phenylethyl)benzoic acid
CID 71133874
4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174441354
4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174445004
4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid
CID 174381547
2,5-dipropylbenzoic acid
CID 139904729
4-(4-amino-3-methylphenyl)benzoic acid
CID 23005198
2-[2-(3-carboxyphenyl)ethyl]benzoic acid
CID 22404884

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-amino-3-methylphenyl)ethyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[2-(4-amino-3-methylphenyl)ethyl]benzene-1,3-dicarboxylic acid (CID 174481865) is 4-[2-(4-amino-3-methylphenyl)ethyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[2-(4-amino-3-methylphenyl)ethyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[2-(4-amino-3-methylphenyl)ethyl]benzene-1,3-dicarboxylic acid is Cc1cc(CCc2ccc(C(=O)O)cc2C(=O)O)ccc1N.
What is the InChIKey of 4-[2-(4-amino-3-methylphenyl)ethyl]benzene-1,3-dicarboxylic acid?
The InChIKey is HOVAOPSHLLPXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-10-8-11(3-7-15(10)18)2-4-12-5-6-13(16(19)20)9-14(12)17(21)22/h3,5-9H,2,4,18H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-[2-(4-amino-3-methylphenyl)ethyl]benzene-1,3-dicarboxylic acid?
4-[2-(4-amino-3-methylphenyl)ethyl]benzene-1,3-dicarboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-amino-3-methylphenyl)ethyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174481865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).