2-[4-[(N-pentylanilino)methyl]phenyl]benzoic acid

C25H27NO2 — CID 162644476

IUPAC2-[4-[(N-pentylanilino)methyl]phenyl]benzoic acid
SMILESCCCCCN(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C25H27NO2/c1-2-3-9-18-26(22-10-5-4-6-11-22)19-20-14-16-21(17-15-20)23-12-7-8-13-24(23)25(27)28/h4-8,10-17H,2-3,9,18-19H2,1H3,(H,27,28)
InChIKeyRCUDEYIRZFFDSJ-UHFFFAOYSA-N
MW373.50 g/mol
LogP6.25
Rot. Bonds9

About 2-[4-[(N-pentylanilino)methyl]phenyl]benzoic acid

2-[4-[(N-pentylanilino)methyl]phenyl]benzoic acid (PubChem CID 162644476) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[4-[(N-pentylanilino)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(N-pentylanilino)methyl]phenyl]benzoic acid
PubChem CID162644476
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name2-[4-[(N-pentylanilino)methyl]phenyl]benzoic acid
SMILESCCCCCN(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C25H27NO2/c1-2-3-9-18-26(22-10-5-4-6-11-22)19-20-14-16-21(17-15-20)23-12-7-8-13-24(23)25(27)28/h4-8,10-17H,2-3,9,18-19H2,1H3,(H,27,28)
InChIKeyRCUDEYIRZFFDSJ-UHFFFAOYSA-N
XLogP6.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(N-pentylanilino)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(N-pentylanilino)methyl]phenyl]benzoic acid (CID 162644476) is 2-[4-[(N-pentylanilino)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(N-pentylanilino)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(N-pentylanilino)methyl]phenyl]benzoic acid is CCCCCN(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[(N-pentylanilino)methyl]phenyl]benzoic acid?
The InChIKey is RCUDEYIRZFFDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2/c1-2-3-9-18-26(22-10-5-4-6-11-22)19-20-14-16-21(17-15-20)23-12-7-8-13-24(23)25(27)28/h4-8,10-17H,2-3,9,18-19H2,1H3,(H,27,28).
What are the key properties of 2-[4-[(N-pentylanilino)methyl]phenyl]benzoic acid?
2-[4-[(N-pentylanilino)methyl]phenyl]benzoic acid has a molecular weight of 373.50 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(N-pentylanilino)methyl]phenyl]benzoic acid is sourced from PubChem (CID 162644476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).