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162214435 molecular structure
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2-{[(4-methoxyphenyl)methyl]amino}-3-methylbutanoic acid hydrochloride

ChemBase ID: 120082
Molecular Formular: C13H20ClNO3
Molecular Mass: 273.7558
Monoisotopic Mass: 273.11317119
SMILES and InChIs

SMILES:
N(C(C(=O)O)C(C)C)Cc1ccc(cc1)OC.Cl
Canonical SMILES:
COc1ccc(cc1)CNC(C(=O)O)C(C)C.Cl
InChI:
InChI=1S/C13H19NO3.ClH/c1-9(2)12(13(15)16)14-8-10-4-6-11(17-3)7-5-10;/h4-7,9,12,14H,8H2,1-3H3,(H,15,16);1H
InChIKey:
YZMJQHNLMJRYHS-UHFFFAOYSA-N

Cite this record

CBID:120082 http://www.chembase.cn/molecule-120082.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(4-methoxyphenyl)methyl]amino}-3-methylbutanoic acid hydrochloride
IUPAC Traditional name
2-{[(4-methoxyphenyl)methyl]amino}-3-methylbutanoic acid hydrochloride
Synonyms
2-((4-methoxybenzyl)amino)-3-methylbutanoic acid hydrochloride
PubChem SID
162214435
PubChem CID
51051823

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 51051823 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.6670319  H Acceptors
H Donor LogD (pH = 5.5) -0.16325903 
LogD (pH = 7.4) -0.16406812  Log P -0.16324659 
Molar Refractivity 65.3433 cm3 Polarizability 25.928885 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Salt Data
HCl expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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