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64518-48-5 molecular structure
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4-{[(4-methylphenyl)methyl]amino}benzoic acid

ChemBase ID: 312440
Molecular Formular: C15H15NO2
Molecular Mass: 241.2851
Monoisotopic Mass: 241.11027873
SMILES and InChIs

SMILES:
C(=O)(c1ccc(NCc2ccc(cc2)C)cc1)O
Canonical SMILES:
Cc1ccc(cc1)CNc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C15H15NO2/c1-11-2-4-12(5-3-11)10-16-14-8-6-13(7-9-14)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
InChIKey:
PSQNWDZFOPXXAN-UHFFFAOYSA-N

Cite this record

CBID:312440 http://www.chembase.cn/molecule-312440.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[(4-methylphenyl)methyl]amino}benzoic acid
IUPAC Traditional name
4-{[(4-methylphenyl)methyl]amino}benzoic acid
Synonyms
4-[(4-methylbenzyl)amino]benzoic acid
CAS Number
64518-48-5
MDL Number
MFCD03450495

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.495809  LogD (pH = 7.4) 0.7201113 
Log P 3.3415015  Molar Refractivity 73.1618 cm3
Polarizability 26.988342 Å3 Polar Surface Area 49.33 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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