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247061-08-1 molecular structure
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N-(3-amino-2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide

ChemBase ID: 160478
Molecular Formular: C17H27N3O
Molecular Mass: 289.41578
Monoisotopic Mass: 289.2154125
SMILES and InChIs

SMILES:
c1c(c(c(c(c1)C)NC(=O)C1N(CCCC1)CCC)C)N
Canonical SMILES:
CCCN1CCCCC1C(=O)Nc1c(C)ccc(c1C)N
InChI:
InChI=1S/C17H27N3O/c1-4-10-20-11-6-5-7-15(20)17(21)19-16-12(2)8-9-14(18)13(16)3/h8-9,15H,4-7,10-11,18H2,1-3H3,(H,19,21)
InChIKey:
KMKVPTQSHPZTAQ-UHFFFAOYSA-N

Cite this record

CBID:160478 http://www.chembase.cn/molecule-160478.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-amino-2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide
IUPAC Traditional name
N-(3-amino-2,6-dimethylphenyl)-1-propylpiperidine-2-carboxamide
Synonyms
(2S)-N-(3-Amino-2,6-dimethylphenyl)-1-propyl-2-piperidinecarboxamide
3-Amino Ropivacaine
CAS Number
247061-08-1
PubChem SID
162254613
PubChem CID
71313352

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A629215 external link Add to cart
PubChem 71313352 external link
Data Source Data ID Price
TRC
A629215 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313352 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.530068  H Acceptors
H Donor LogD (pH = 5.5) 0.8985034 
LogD (pH = 7.4) 2.6564  Log P 3.2420242 
Molar Refractivity 90.2927 cm3 Polarizability 33.571064 Å3
Polar Surface Area 58.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Off-white Foam expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A629215 external link
Intermediate in the synthesis of a major Ropivacaine (R675000) metabolite.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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