4-[(4-heptoxyphenyl)methylamino]benzoic acid

C21H27NO3 — CID 13079687

IUPAC4-[(4-heptoxyphenyl)methylamino]benzoic acid
SMILESCCCCCCCOc1ccc(CNc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H27NO3/c1-2-3-4-5-6-15-25-20-13-7-17(8-14-20)16-22-19-11-9-18(10-12-19)21(23)24/h7-14,22H,2-6,15-16H2,1H3,(H,23,24)
InChIKeyJGVDJRUTYQBHBR-UHFFFAOYSA-N
MW341.45 g/mol
LogP5.35
Rot. Bonds11

About 4-[(4-heptoxyphenyl)methylamino]benzoic acid

4-[(4-heptoxyphenyl)methylamino]benzoic acid (PubChem CID 13079687) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-[(4-heptoxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(4-heptoxyphenyl)methylamino]benzoic acid
PubChem CID13079687
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name4-[(4-heptoxyphenyl)methylamino]benzoic acid
SMILESCCCCCCCOc1ccc(CNc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H27NO3/c1-2-3-4-5-6-15-25-20-13-7-17(8-14-20)16-22-19-11-9-18(10-12-19)21(23)24/h7-14,22H,2-6,15-16H2,1H3,(H,23,24)
InChIKeyJGVDJRUTYQBHBR-UHFFFAOYSA-N
XLogP5.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.45
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653
ethane;4-octoxybenzoic acid
CID 144740890
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
3-[4-[(4-heptoxyphenyl)methylamino]phenyl]prop-2-enoic acid
CID 54364101
N-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline
CID 54796706
4-heptoxy-N-[(4-phenylphenyl)methyl]aniline
CID 54799378
4-fluoro-N-[(4-heptoxyphenyl)methyl]aniline
CID 54796471
N-[(4-chlorophenyl)methyl]-4-heptoxyaniline
CID 54799311
N-[(4-pentoxyphenyl)methyl]-4-phenoxyaniline
CID 54796711
4-iodo-N-[(4-pentoxyphenyl)methyl]aniline
CID 28975665
4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
CID 54799736

Frequently Asked Questions

What is the IUPAC name of 4-[(4-heptoxyphenyl)methylamino]benzoic acid?
The IUPAC name of 4-[(4-heptoxyphenyl)methylamino]benzoic acid (CID 13079687) is 4-[(4-heptoxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(4-heptoxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 4-[(4-heptoxyphenyl)methylamino]benzoic acid is CCCCCCCOc1ccc(CNc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4-heptoxyphenyl)methylamino]benzoic acid?
The InChIKey is JGVDJRUTYQBHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-2-3-4-5-6-15-25-20-13-7-17(8-14-20)16-22-19-11-9-18(10-12-19)21(23)24/h7-14,22H,2-6,15-16H2,1H3,(H,23,24).
What are the key properties of 4-[(4-heptoxyphenyl)methylamino]benzoic acid?
4-[(4-heptoxyphenyl)methylamino]benzoic acid has a molecular weight of 341.45 g/mol, XLogP of 5.35, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-heptoxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 13079687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).