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40571-87-7 molecular structure
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rel-(1R,2S)-2-(benzylamino)cyclohexan-1-ol

ChemBase ID: 804645
Molecular Formular: C13H19NO
Molecular Mass: 205.29606
Monoisotopic Mass: 205.14666423
SMILES and InChIs

SMILES:
[C@@H]1([C@H](CCCC1)NCc1ccccc1)O
Canonical SMILES:
O[C@@H]1CCCC[C@@H]1NCc1ccccc1
InChI:
InChI=1S/C13H19NO/c15-13-9-5-4-8-12(13)14-10-11-6-2-1-3-7-11/h1-3,6-7,12-15H,4-5,8-10H2/t12-,13+/m0/s1
InChIKey:
NJNCYFUGUYIMEQ-QWHCGFSZSA-N

Cite this record

CBID:804645 http://www.chembase.cn/molecule-804645.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
rel-(1R,2S)-2-(benzylamino)cyclohexan-1-ol
IUPAC Traditional name
rel-(1R,2S)-2-(benzylamino)cyclohexan-1-ol
Synonyms
CIS-2-BENZYLAMINO-CYCLOHEXANOL
CAS Number
40571-87-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21760 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21760 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.603972  H Acceptors
H Donor LogD (pH = 5.5) -0.9238779 
LogD (pH = 7.4) 0.13265422  Log P 2.2559617 
Molar Refractivity 61.6817 cm3 Polarizability 24.65497 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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