4-[(4-aminophenyl)methyl]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid

C30H24N2O9 — CID 138401006

IUPAC4-[(4-aminophenyl)methyl]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid
SMILESNc1ccc(Cc2ccc(N)cc2)cc1.O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C17H10O9.C13H14N2/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26);1-8H,9,14-15H2
InChIKeyJIGWKLSFONMHKI-UHFFFAOYSA-N
MW556.53 g/mol
LogP4.15
Rot. Bonds8

About 4-[(4-aminophenyl)methyl]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid

4-[(4-aminophenyl)methyl]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid (PubChem CID 138401006) has the molecular formula C30H24N2O9 and a molecular weight of 556.53 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid.

Molecular Properties

Compound Name4-[(4-aminophenyl)methyl]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid
PubChem CID138401006
Molecular FormulaC30H24N2O9
Molecular Weight556.53 g/mol
Exact Mass556.15
IUPAC Name4-[(4-aminophenyl)methyl]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid
SMILESNc1ccc(Cc2ccc(N)cc2)cc1.O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C17H10O9.C13H14N2/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26);1-8H,9,14-15H2
InChIKeyJIGWKLSFONMHKI-UHFFFAOYSA-N
XLogP4.15
TPSA218.31 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.53
LogP ≤ 54.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(4-aminophenyl)methyl]aniline;4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid
CID 71310713
4-[4-[2-[4-(3,4-dicarboxybenzoyl)phenyl]ethyl]benzoyl]phthalic acid
CID 54555161
4-aminobenzoic acid;4-aminophthalic acid
CID 69300442
4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid
CID 58500782
4-[2-(4-aminophenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174561406
4-amino-2-benzoylbenzoic acid
CID 21494601
4-benzoylphthalic acid;bis(carbon dioxide)
CID 159894307
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
4-(3,4-dicarboxybenzoyl)phthalic acid;bis(2,2-dichlorobutanamide)
CID 67650457
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline
CID 22315939
2-[(4-carboxyphenyl)methyl]terephthalic acid
CID 14323682

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methyl]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid?
The IUPAC name of 4-[(4-aminophenyl)methyl]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid (CID 138401006) is 4-[(4-aminophenyl)methyl]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid.
What is the SMILES notation for 4-[(4-aminophenyl)methyl]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid?
The canonical SMILES for 4-[(4-aminophenyl)methyl]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid is Nc1ccc(Cc2ccc(N)cc2)cc1.O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-[(4-aminophenyl)methyl]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid?
The InChIKey is JIGWKLSFONMHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10O9.C13H14N2/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26);1-8H,9,14-15H2.
What are the key properties of 4-[(4-aminophenyl)methyl]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid?
4-[(4-aminophenyl)methyl]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid has a molecular weight of 556.53 g/mol, XLogP of 4.15, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methyl]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid is sourced from PubChem (CID 138401006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).