benzoic acid;4-methylaniline

C14H15NO2 — CID 86190446

IUPACbenzoic acid;4-methylaniline
SMILESCc1ccc(N)cc1.O=C(O)c1ccccc1
InChIInChI=1S/C7H9N.C7H6O2/c1-6-2-4-7(8)5-3-6;8-7(9)6-4-2-1-3-5-6/h2-5H,8H2,1H3;1-5H,(H,8,9)
InChIKeyRCVSOHHNEOELLW-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.96
Rot. Bonds1

About benzoic acid;4-methylaniline

benzoic acid;4-methylaniline (PubChem CID 86190446) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is benzoic acid;4-methylaniline.

Molecular Properties

Compound Namebenzoic acid;4-methylaniline
PubChem CID86190446
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Namebenzoic acid;4-methylaniline
SMILESCc1ccc(N)cc1.O=C(O)c1ccccc1
InChIInChI=1S/C7H9N.C7H6O2/c1-6-2-4-7(8)5-3-6;8-7(9)6-4-2-1-3-5-6/h2-5H,8H2,1H3;1-5H,(H,8,9)
InChIKeyRCVSOHHNEOELLW-UHFFFAOYSA-N
XLogP2.96
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzoic acid;4-methylaniline 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

benzoic acid;4-methylbenzoic acid
CID 71272637
benzoic acid;methanamine
CID 158244769
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327
4-aminobenzoic acid;hydrofluoride
CID 159690577
sodium 4-methylbenzoic acid
CID 164511663
benzoic acid;methanol
CID 67901482
benzoic acid;(4-methylphenyl)boronic acid
CID 159146186
bromobenzene;4-methylbenzoic acid
CID 175243849
anthracene;4-methylbenzoic acid
CID 175030135
bis(4-aminobenzoic acid);ethene
CID 158776608

Frequently Asked Questions

What is the IUPAC name of benzoic acid;4-methylaniline?
The IUPAC name of benzoic acid;4-methylaniline (CID 86190446) is benzoic acid;4-methylaniline.
What is the SMILES notation for benzoic acid;4-methylaniline?
The canonical SMILES for benzoic acid;4-methylaniline is Cc1ccc(N)cc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;4-methylaniline?
The InChIKey is RCVSOHHNEOELLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C7H6O2/c1-6-2-4-7(8)5-3-6;8-7(9)6-4-2-1-3-5-6/h2-5H,8H2,1H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;4-methylaniline?
benzoic acid;4-methylaniline has a molecular weight of 229.28 g/mol, XLogP of 2.96, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;4-methylaniline is sourced from PubChem (CID 86190446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).