2-[3-[5-(methylamino)-2-phenylmethoxyphenyl]propyl]benzoic acid

C24H25NO3 — CID 67659109

IUPAC2-[3-[5-(methylamino)-2-phenylmethoxyphenyl]propyl]benzoic acid
SMILESCNc1ccc(OCc2ccccc2)c(CCCc2ccccc2C(=O)O)c1
InChIInChI=1S/C24H25NO3/c1-25-21-14-15-23(28-17-18-8-3-2-4-9-18)20(16-21)12-7-11-19-10-5-6-13-22(19)24(26)27/h2-6,8-10,13-16,25H,7,11-12,17H2,1H3,(H,26,27)
InChIKeyOLNHBYUBQVTSRR-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.18
Rot. Bonds9

About 2-[3-[5-(methylamino)-2-phenylmethoxyphenyl]propyl]benzoic acid

2-[3-[5-(methylamino)-2-phenylmethoxyphenyl]propyl]benzoic acid (PubChem CID 67659109) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[3-[5-(methylamino)-2-phenylmethoxyphenyl]propyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[5-(methylamino)-2-phenylmethoxyphenyl]propyl]benzoic acid
PubChem CID67659109
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name2-[3-[5-(methylamino)-2-phenylmethoxyphenyl]propyl]benzoic acid
SMILESCNc1ccc(OCc2ccccc2)c(CCCc2ccccc2C(=O)O)c1
InChIInChI=1S/C24H25NO3/c1-25-21-14-15-23(28-17-18-8-3-2-4-9-18)20(16-21)12-7-11-19-10-5-6-13-22(19)24(26)27/h2-6,8-10,13-16,25H,7,11-12,17H2,1H3,(H,26,27)
InChIKeyOLNHBYUBQVTSRR-UHFFFAOYSA-N
XLogP5.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[3-(5-acetyl-2-phenylmethoxyphenyl)propyl]benzoic acid
CID 67659652
2-[3-(4-acetamido-2-phenylmethoxyphenyl)propyl]benzoic acid
CID 67659334
N-(4-phenylmethoxy-3-propylphenyl)acetamide
CID 57080743
methyl 2-hydroxy-4-[3-(2-phenylmethoxyphenyl)propyl]benzoate
CID 18973824
2-[(2-ethylphenoxy)methyl]benzoic acid
CID 20987953
4-[(2-carboxybenzoyl)amino]-2-phenylmethoxybenzoic acid
CID 66574423
3-(hydroxymethyl)-4-phenylmethoxybenzoic acid
CID 90442233
3-oxo-6-(2-phenylmethoxyphenyl)hexanoic acid
CID 70435741
methyl 4-[3-[5-(methylsulfanylmethyl)-2-phenylmethoxyphenyl]propyl]benzoate
CID 18974083
2-[3-(4-ethylphenyl)propyl]benzoic acid
CID 54190644
3-[2,5-bis(phenylmethoxy)phenyl]propan-1-ol
CID 86006432
methoxymethylbenzene;2-(methoxymethyl)benzoic acid
CID 175486457

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(methylamino)-2-phenylmethoxyphenyl]propyl]benzoic acid?
The IUPAC name of 2-[3-[5-(methylamino)-2-phenylmethoxyphenyl]propyl]benzoic acid (CID 67659109) is 2-[3-[5-(methylamino)-2-phenylmethoxyphenyl]propyl]benzoic acid.
What is the SMILES notation for 2-[3-[5-(methylamino)-2-phenylmethoxyphenyl]propyl]benzoic acid?
The canonical SMILES for 2-[3-[5-(methylamino)-2-phenylmethoxyphenyl]propyl]benzoic acid is CNc1ccc(OCc2ccccc2)c(CCCc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[3-[5-(methylamino)-2-phenylmethoxyphenyl]propyl]benzoic acid?
The InChIKey is OLNHBYUBQVTSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3/c1-25-21-14-15-23(28-17-18-8-3-2-4-9-18)20(16-21)12-7-11-19-10-5-6-13-22(19)24(26)27/h2-6,8-10,13-16,25H,7,11-12,17H2,1H3,(H,26,27).
What are the key properties of 2-[3-[5-(methylamino)-2-phenylmethoxyphenyl]propyl]benzoic acid?
2-[3-[5-(methylamino)-2-phenylmethoxyphenyl]propyl]benzoic acid has a molecular weight of 375.47 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(methylamino)-2-phenylmethoxyphenyl]propyl]benzoic acid is sourced from PubChem (CID 67659109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).