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MFCD13562870 molecular structure
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2-amino-N-(oxan-4-ylmethyl)-3-phenylpropanamide hydrochloride

ChemBase ID: 50064
Molecular Formular: C15H23ClN2O2
Molecular Mass: 298.80832
Monoisotopic Mass: 298.14480567
SMILES and InChIs

SMILES:
C(=O)(NCC1CCOCC1)C(Cc1ccccc1)N.Cl
Canonical SMILES:
O=C(C(Cc1ccccc1)N)NCC1CCOCC1.Cl
InChI:
InChI=1S/C15H22N2O2.ClH/c16-14(10-12-4-2-1-3-5-12)15(18)17-11-13-6-8-19-9-7-13;/h1-5,13-14H,6-11,16H2,(H,17,18);1H
InChIKey:
JWEBWWYRTZOXCV-UHFFFAOYSA-N

Cite this record

CBID:50064 http://www.chembase.cn/molecule-50064.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-N-(oxan-4-ylmethyl)-3-phenylpropanamide hydrochloride
IUPAC Traditional name
2-amino-N-(oxan-4-ylmethyl)-3-phenylpropanamide hydrochloride
Synonyms
2-Amino-3-phenyl-N-(tetrahydro-2H-pyran-4-ylmethyl)propanamide hydrochloride
MDL Number
MFCD13562870
PubChem SID
162054827
PubChem CID
53409042

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 53409042 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.721639  H Acceptors
H Donor LogD (pH = 5.5) -1.4809229 
LogD (pH = 7.4) 0.21284811  Log P 0.9161354 
Molar Refractivity 75.1287 cm3 Polarizability 29.598694 Å3
Polar Surface Area 64.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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