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

C16H15NO4 — CID 174561406

IUPAC4-[2-(4-aminophenyl)ethyl]benzene-1,3-dicarboxylic acid
SMILESNc1ccc(CCc2ccc(C(=O)O)cc2C(=O)O)cc1
InChIInChI=1S/C16H15NO4/c17-13-7-2-10(3-8-13)1-4-11-5-6-12(15(18)19)9-14(11)16(20)21/h2-3,5-9H,1,4,17H2,(H,18,19)(H,20,21)
InChIKeyHSUFITMILRLBHZ-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.45
Rot. Bonds5

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

4-[2-(4-aminophenyl)ethyl]benzene-1,3-dicarboxylic acid (PubChem CID 174561406) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-[2-(4-aminophenyl)ethyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-(4-aminophenyl)ethyl]benzene-1,3-dicarboxylic acid
PubChem CID174561406
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name4-[2-(4-aminophenyl)ethyl]benzene-1,3-dicarboxylic acid
SMILESNc1ccc(CCc2ccc(C(=O)O)cc2C(=O)O)cc1
InChIInChI=1S/C16H15NO4/c17-13-7-2-10(3-8-13)1-4-11-5-6-12(15(18)19)9-14(11)16(20)21/h2-3,5-9H,1,4,17H2,(H,18,19)(H,20,21)
InChIKeyHSUFITMILRLBHZ-UHFFFAOYSA-N
XLogP2.45
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-amino-3-methylphenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174481865
4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid
CID 10130757
4-amino-2-(2-phenylethyl)benzoic acid
CID 66690543
4-(2-aminoethyl)benzoic acid;aniline
CID 159090875
4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174441354
4-[(4-aminophenyl)methyl]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid
CID 138401006
4-[4-[2-[4-(3,4-dicarboxybenzoyl)phenyl]ethyl]benzoyl]phthalic acid
CID 54555161
benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid
CID 175159598
2-[2-(3-carboxyphenyl)ethyl]benzoic acid
CID 22404884
2-(2-aminoethyl)-5-ethylbenzoic acid
CID 83853045
4-aminobenzoic acid;4-aminophthalic acid
CID 69300442
2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 44630855

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminophenyl)ethyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[2-(4-aminophenyl)ethyl]benzene-1,3-dicarboxylic acid (CID 174561406) is 4-[2-(4-aminophenyl)ethyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[2-(4-aminophenyl)ethyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[2-(4-aminophenyl)ethyl]benzene-1,3-dicarboxylic acid is Nc1ccc(CCc2ccc(C(=O)O)cc2C(=O)O)cc1.
What is the InChIKey of 4-[2-(4-aminophenyl)ethyl]benzene-1,3-dicarboxylic acid?
The InChIKey is HSUFITMILRLBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c17-13-7-2-10(3-8-13)1-4-11-5-6-12(15(18)19)9-14(11)16(20)21/h2-3,5-9H,1,4,17H2,(H,18,19)(H,20,21).
What are the key properties of 4-[2-(4-aminophenyl)ethyl]benzene-1,3-dicarboxylic acid?
4-[2-(4-aminophenyl)ethyl]benzene-1,3-dicarboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminophenyl)ethyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174561406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).