4-[3-(methylamino)-4-propoxyphenyl]-2-propan-2-ylbenzoic acid

C20H25NO3 — CID 142932415

IUPAC4-[3-(methylamino)-4-propoxyphenyl]-2-propan-2-ylbenzoic acid
SMILESCCCOc1ccc(-c2ccc(C(=O)O)c(C(C)C)c2)cc1NC
InChIInChI=1S/C20H25NO3/c1-5-10-24-19-9-7-15(12-18(19)21-4)14-6-8-16(20(22)23)17(11-14)13(2)3/h6-9,11-13,21H,5,10H2,1-4H3,(H,22,23)
InChIKeyKMBLBWJHMWJZBH-UHFFFAOYSA-N
MW327.42 g/mol
LogP5.01
Rot. Bonds7

About 4-[3-(methylamino)-4-propoxyphenyl]-2-propan-2-ylbenzoic acid

4-[3-(methylamino)-4-propoxyphenyl]-2-propan-2-ylbenzoic acid (PubChem CID 142932415) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 4-[3-(methylamino)-4-propoxyphenyl]-2-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name4-[3-(methylamino)-4-propoxyphenyl]-2-propan-2-ylbenzoic acid
PubChem CID142932415
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name4-[3-(methylamino)-4-propoxyphenyl]-2-propan-2-ylbenzoic acid
SMILESCCCOc1ccc(-c2ccc(C(=O)O)c(C(C)C)c2)cc1NC
InChIInChI=1S/C20H25NO3/c1-5-10-24-19-9-7-15(12-18(19)21-4)14-6-8-16(20(22)23)17(11-14)13(2)3/h6-9,11-13,21H,5,10H2,1-4H3,(H,22,23)
InChIKeyKMBLBWJHMWJZBH-UHFFFAOYSA-N
XLogP5.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.42
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-propan-2-ylphenyl)-2-propoxybenzoic acid
CID 69114760
2-ethoxy-4-(3-methyl-4-propoxyphenyl)benzoic acid
CID 71083072
2-ethoxy-5-(3-fluoro-4-propoxyphenyl)benzoic acid
CID 69110371
N,5-dimethyl-2-propoxyaniline
CID 82263415
5-tert-butyl-N-methyl-2-propoxyaniline
CID 82264393
5-(3-chloro-4-fluorophenyl)-2-propoxybenzoic acid
CID 69110744
5-iodo-2-propoxybenzoic acid
CID 10804556
6-(3-propan-2-yl-4-propoxyanilino)pyridine-3-carboxylic acid
CID 25006095
2-propan-2-yl-5-propoxypyridine-4-carboxylic acid
CID 132588861
4-(2-methylpropoxy)-2-propan-2-ylbenzoic acid
CID 155925871
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-propoxybenzoic acid
CID 69053851
4-(3-acetamido-4-octoxyphenyl)benzoic acid
CID 22131797

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylamino)-4-propoxyphenyl]-2-propan-2-ylbenzoic acid?
The IUPAC name of 4-[3-(methylamino)-4-propoxyphenyl]-2-propan-2-ylbenzoic acid (CID 142932415) is 4-[3-(methylamino)-4-propoxyphenyl]-2-propan-2-ylbenzoic acid.
What is the SMILES notation for 4-[3-(methylamino)-4-propoxyphenyl]-2-propan-2-ylbenzoic acid?
The canonical SMILES for 4-[3-(methylamino)-4-propoxyphenyl]-2-propan-2-ylbenzoic acid is CCCOc1ccc(-c2ccc(C(=O)O)c(C(C)C)c2)cc1NC.
What is the InChIKey of 4-[3-(methylamino)-4-propoxyphenyl]-2-propan-2-ylbenzoic acid?
The InChIKey is KMBLBWJHMWJZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-5-10-24-19-9-7-15(12-18(19)21-4)14-6-8-16(20(22)23)17(11-14)13(2)3/h6-9,11-13,21H,5,10H2,1-4H3,(H,22,23).
What are the key properties of 4-[3-(methylamino)-4-propoxyphenyl]-2-propan-2-ylbenzoic acid?
4-[3-(methylamino)-4-propoxyphenyl]-2-propan-2-ylbenzoic acid has a molecular weight of 327.42 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylamino)-4-propoxyphenyl]-2-propan-2-ylbenzoic acid is sourced from PubChem (CID 142932415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).