2-methylaniline;terephthalic acid

C15H15NO4 — CID 174605990

IUPAC2-methylaniline;terephthalic acid
SMILESCc1ccccc1N.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.C7H9N/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-6-4-2-3-5-7(6)8/h1-4H,(H,9,10)(H,11,12);2-5H,8H2,1H3
InChIKeyUJZZWJIDPLOBOK-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.66
Rot. Bonds2

About 2-methylaniline;terephthalic acid

2-methylaniline;terephthalic acid (PubChem CID 174605990) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-methylaniline;terephthalic acid.

Molecular Properties

Compound Name2-methylaniline;terephthalic acid
PubChem CID174605990
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name2-methylaniline;terephthalic acid
SMILESCc1ccccc1N.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.C7H9N/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-6-4-2-3-5-7(6)8/h1-4H,(H,9,10)(H,11,12);2-5H,8H2,1H3
InChIKeyUJZZWJIDPLOBOK-UHFFFAOYSA-N
XLogP2.66
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methylaniline;terephthalic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-methylaniline;2-methylprop-2-enoic acid
CID 175783727
CID 67897123
CID 67897123
2-methylaniline;dihydrochloride
CID 23331471
CID 159002136
CID 159002136
tris(2-methylaniline);phosphane
CID 158408493
4-(4-amino-3-methylphenyl)benzoic acid
CID 23005198
benzoic acid;methanamine
CID 158244769
ethane;methanamine;2-methylaniline
CID 91356397
benzoic acid;2-methylphenol
CID 163780186
Lithium benzoate, 99%
CID 57451198
benzene-1,2-diamine;carbonic acid
CID 22256139
2-methylaniline;naphthalene-2-carboxamide
CID 67824326

Frequently Asked Questions

What is the IUPAC name of 2-methylaniline;terephthalic acid?
The IUPAC name of 2-methylaniline;terephthalic acid (CID 174605990) is 2-methylaniline;terephthalic acid.
What is the SMILES notation for 2-methylaniline;terephthalic acid?
The canonical SMILES for 2-methylaniline;terephthalic acid is Cc1ccccc1N.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 2-methylaniline;terephthalic acid?
The InChIKey is UJZZWJIDPLOBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C7H9N/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-6-4-2-3-5-7(6)8/h1-4H,(H,9,10)(H,11,12);2-5H,8H2,1H3.
What are the key properties of 2-methylaniline;terephthalic acid?
2-methylaniline;terephthalic acid has a molecular weight of 273.29 g/mol, XLogP of 2.66, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylaniline;terephthalic acid is sourced from PubChem (CID 174605990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).