2-butan-2-ylaniline;4-methylbenzoic acid

C18H23NO2 — CID 142993926

IUPAC2-butan-2-ylaniline;4-methylbenzoic acid
SMILESCCC(C)c1ccccc1N.Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H15N.C8H8O2/c1-3-8(2)9-6-4-5-7-10(9)11;1-6-2-4-7(5-3-6)8(9)10/h4-8H,3,11H2,1-2H3;2-5H,1H3,(H,9,10)
InChIKeyAJBGGJJQLTVCGW-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.48
Rot. Bonds3

About 2-butan-2-ylaniline;4-methylbenzoic acid

2-butan-2-ylaniline;4-methylbenzoic acid (PubChem CID 142993926) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-butan-2-ylaniline;4-methylbenzoic acid.

Molecular Properties

Compound Name2-butan-2-ylaniline;4-methylbenzoic acid
PubChem CID142993926
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name2-butan-2-ylaniline;4-methylbenzoic acid
SMILESCCC(C)c1ccccc1N.Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H15N.C8H8O2/c1-3-8(2)9-6-4-5-7-10(9)11;1-6-2-4-7(5-3-6)8(9)10/h4-8H,3,11H2,1-2H3;2-5H,1H3,(H,9,10)
InChIKeyAJBGGJJQLTVCGW-UHFFFAOYSA-N
XLogP4.48
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-butan-2-ylaniline;4-methylbenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylaniline;4-methylbenzoic acid?
The IUPAC name of 2-butan-2-ylaniline;4-methylbenzoic acid (CID 142993926) is 2-butan-2-ylaniline;4-methylbenzoic acid.
What is the SMILES notation for 2-butan-2-ylaniline;4-methylbenzoic acid?
The canonical SMILES for 2-butan-2-ylaniline;4-methylbenzoic acid is CCC(C)c1ccccc1N.Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 2-butan-2-ylaniline;4-methylbenzoic acid?
The InChIKey is AJBGGJJQLTVCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N.C8H8O2/c1-3-8(2)9-6-4-5-7-10(9)11;1-6-2-4-7(5-3-6)8(9)10/h4-8H,3,11H2,1-2H3;2-5H,1H3,(H,9,10).
What are the key properties of 2-butan-2-ylaniline;4-methylbenzoic acid?
2-butan-2-ylaniline;4-methylbenzoic acid has a molecular weight of 285.39 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylaniline;4-methylbenzoic acid is sourced from PubChem (CID 142993926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).