3-[[3-(2-propan-2-yloxyethoxymethyl)anilino]methyl]benzoic acid

C20H25NO4 — CID 122029725

IUPAC3-[[3-(2-propan-2-yloxyethoxymethyl)anilino]methyl]benzoic acid
SMILESCC(C)OCCOCc1cccc(NCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C20H25NO4/c1-15(2)25-10-9-24-14-17-6-4-8-19(12-17)21-13-16-5-3-7-18(11-16)20(22)23/h3-8,11-12,15,21H,9-10,13-14H2,1-2H3,(H,22,23)
InChIKeyLAHHNJZBDVAFML-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.94
Rot. Bonds10

About 3-[[3-(2-propan-2-yloxyethoxymethyl)anilino]methyl]benzoic acid

3-[[3-(2-propan-2-yloxyethoxymethyl)anilino]methyl]benzoic acid (PubChem CID 122029725) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 3-[[3-(2-propan-2-yloxyethoxymethyl)anilino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(2-propan-2-yloxyethoxymethyl)anilino]methyl]benzoic acid
PubChem CID122029725
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name3-[[3-(2-propan-2-yloxyethoxymethyl)anilino]methyl]benzoic acid
SMILESCC(C)OCCOCc1cccc(NCc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C20H25NO4/c1-15(2)25-10-9-24-14-17-6-4-8-19(12-17)21-13-16-5-3-7-18(11-16)20(22)23/h3-8,11-12,15,21H,9-10,13-14H2,1-2H3,(H,22,23)
InChIKeyLAHHNJZBDVAFML-UHFFFAOYSA-N
XLogP3.94
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(2-ethoxyethoxymethyl)anilino]methyl]benzoic acid
CID 122029521
2-amino-2-phenyl-N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]propanamide
CID 120590524
3-amino-N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]butanamide
CID 119754191
2-methyl-3-(methylamino)-N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]propanamide
CID 119754179
3-(benzylamino)benzoic acid;3-(benzylamino)-N-propan-2-ylbenzamide
CID 158813508
N-[2-oxo-2-[3-(2-propan-2-yloxyethoxymethyl)anilino]ethyl]propanamide
CID 86861957
1-amino-N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]cyclopentane-1-carboxamide
CID 119306444
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988
3-[(3-phenylmethoxyphenyl)methylamino]benzoic acid
CID 4987566
3-[(3,4-dicyanoanilino)methyl]benzoic acid
CID 107791372
N-[3-(2-propan-2-yloxyethoxymethyl)phenyl]pyrrolidine-3-carboxamide
CID 119754199
3-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249430

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-propan-2-yloxyethoxymethyl)anilino]methyl]benzoic acid?
The IUPAC name of 3-[[3-(2-propan-2-yloxyethoxymethyl)anilino]methyl]benzoic acid (CID 122029725) is 3-[[3-(2-propan-2-yloxyethoxymethyl)anilino]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-(2-propan-2-yloxyethoxymethyl)anilino]methyl]benzoic acid?
The canonical SMILES for 3-[[3-(2-propan-2-yloxyethoxymethyl)anilino]methyl]benzoic acid is CC(C)OCCOCc1cccc(NCc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[3-(2-propan-2-yloxyethoxymethyl)anilino]methyl]benzoic acid?
The InChIKey is LAHHNJZBDVAFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-15(2)25-10-9-24-14-17-6-4-8-19(12-17)21-13-16-5-3-7-18(11-16)20(22)23/h3-8,11-12,15,21H,9-10,13-14H2,1-2H3,(H,22,23).
What are the key properties of 3-[[3-(2-propan-2-yloxyethoxymethyl)anilino]methyl]benzoic acid?
3-[[3-(2-propan-2-yloxyethoxymethyl)anilino]methyl]benzoic acid has a molecular weight of 343.42 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-propan-2-yloxyethoxymethyl)anilino]methyl]benzoic acid is sourced from PubChem (CID 122029725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).