4-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]benzoic acid

C19H23NO2 — CID 122030006

IUPAC4-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]benzoic acid
SMILESCC(C)c1ccc(CCNCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H23NO2/c1-14(2)17-7-3-15(4-8-17)11-12-20-13-16-5-9-18(10-6-16)19(21)22/h3-10,14,20H,11-13H2,1-2H3,(H,21,22)
InChIKeyBQYWVKOLGIKFMW-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.84
Rot. Bonds7

About 4-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]benzoic acid

4-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]benzoic acid (PubChem CID 122030006) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]benzoic acid
PubChem CID122030006
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name4-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]benzoic acid
SMILESCC(C)c1ccc(CCNCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H23NO2/c1-14(2)17-7-3-15(4-8-17)11-12-20-13-16-5-9-18(10-6-16)19(21)22/h3-10,14,20H,11-13H2,1-2H3,(H,21,22)
InChIKeyBQYWVKOLGIKFMW-UHFFFAOYSA-N
XLogP3.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethylamino]butanoic acid
CID 122127310
4-[[(4-propan-2-ylphenyl)methylamino]methyl]benzamide
CID 60658050
1-[2-(4-propan-2-ylphenyl)ethylamino]propan-2-one
CID 115234952
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
2-[2-(4-propan-2-ylphenyl)ethylamino]acetamide
CID 115260058
4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid
CID 17207100
4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]benzoic acid
CID 3713118
2-[2-(4-fluorophenyl)ethylamino]-1-(4-propan-2-ylphenyl)ethanone
CID 82101375
4-[2-(2-oxopropylamino)ethyl]benzoic acid
CID 71393985
4-[(4-phenylbutylamino)methyl]benzoic acid
CID 90095310
4-[(4-propan-2-ylphenyl)methylamino]butanamide
CID 60863561

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]benzoic acid (CID 122030006) is 4-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]benzoic acid is CC(C)c1ccc(CCNCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]benzoic acid?
The InChIKey is BQYWVKOLGIKFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-14(2)17-7-3-15(4-8-17)11-12-20-13-16-5-9-18(10-6-16)19(21)22/h3-10,14,20H,11-13H2,1-2H3,(H,21,22).
What are the key properties of 4-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]benzoic acid?
4-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]benzoic acid has a molecular weight of 297.40 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 122030006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).