2-[3-[4-(1-adamantyl)anilino]anilino]benzoic acid

C29H30N2O2 — CID 155133571

IUPAC2-[3-[4-(1-adamantyl)anilino]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1cccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C29H30N2O2/c32-28(33)26-6-1-2-7-27(26)31-25-5-3-4-24(15-25)30-23-10-8-22(9-11-23)29-16-19-12-20(17-29)14-21(13-19)18-29/h1-11,15,19-21,30-31H,12-14,16-18H2,(H,32,33)
InChIKeyVJBHOFUDKQALCL-UHFFFAOYSA-N
MW438.57 g/mol
LogP7.34
Rot. Bonds6

About 2-[3-[4-(1-adamantyl)anilino]anilino]benzoic acid

2-[3-[4-(1-adamantyl)anilino]anilino]benzoic acid (PubChem CID 155133571) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-[3-[4-(1-adamantyl)anilino]anilino]benzoic acid.

Molecular Properties

Compound Name2-[3-[4-(1-adamantyl)anilino]anilino]benzoic acid
PubChem CID155133571
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name2-[3-[4-(1-adamantyl)anilino]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1cccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C29H30N2O2/c32-28(33)26-6-1-2-7-27(26)31-25-5-3-4-24(15-25)30-23-10-8-22(9-11-23)29-16-19-12-20(17-29)14-21(13-19)18-29/h1-11,15,19-21,30-31H,12-14,16-18H2,(H,32,33)
InChIKeyVJBHOFUDKQALCL-UHFFFAOYSA-N
XLogP7.34
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[4-(3,5-dimethyl-1-adamantyl)anilino]anilino]benzoic acid
CID 155133863
2-[4-[4-(1-adamantyl)anilino]anilino]-N-ethylbenzamide
CID 155134077
2-[3-(2-carboxyanilino)anilino]benzoic acid
CID 21179580
2-[4-[4-(1-adamantyl)anilino]anilino]-4-methoxybenzoic acid
CID 155134122
3-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]benzoic acid
CID 155133864
2-anilinobenzoic acid;N-phenylaniline
CID 68732454
2-[3-[4-(1-adamantyl)-2-chloroanilino]anilino]pyridine-3-carboxylic acid
CID 155134050
2-[3-[4-(1-adamantyl)anilino]phenyl]-3-methylbenzimidazole-4-carboxylic acid
CID 155133738
2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylic acid
CID 155133809
2-(4-hydroxyanilino)benzoic acid
CID 11593806
2-[4-[[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)phenyl]carbamoyl]anilino]benzoic acid
CID 155134808
1-[[3-[4-(1-adamantyl)-2-chloroanilino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 155133599

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1-adamantyl)anilino]anilino]benzoic acid?
The IUPAC name of 2-[3-[4-(1-adamantyl)anilino]anilino]benzoic acid (CID 155133571) is 2-[3-[4-(1-adamantyl)anilino]anilino]benzoic acid.
What is the SMILES notation for 2-[3-[4-(1-adamantyl)anilino]anilino]benzoic acid?
The canonical SMILES for 2-[3-[4-(1-adamantyl)anilino]anilino]benzoic acid is O=C(O)c1ccccc1Nc1cccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1.
What is the InChIKey of 2-[3-[4-(1-adamantyl)anilino]anilino]benzoic acid?
The InChIKey is VJBHOFUDKQALCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2/c32-28(33)26-6-1-2-7-27(26)31-25-5-3-4-24(15-25)30-23-10-8-22(9-11-23)29-16-19-12-20(17-29)14-21(13-19)18-29/h1-11,15,19-21,30-31H,12-14,16-18H2,(H,32,33).
What are the key properties of 2-[3-[4-(1-adamantyl)anilino]anilino]benzoic acid?
2-[3-[4-(1-adamantyl)anilino]anilino]benzoic acid has a molecular weight of 438.57 g/mol, XLogP of 7.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1-adamantyl)anilino]anilino]benzoic acid is sourced from PubChem (CID 155133571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).