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683754-91-8 molecular structure
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[(1R*,2S)-1-(benzylamino)-2,3-dihydro-1H-inden-2-yl]methanol

ChemBase ID: 806295
Molecular Formular: C17H19NO
Molecular Mass: 253.33886
Monoisotopic Mass: 253.14666423
SMILES and InChIs

SMILES:
C(O)[C@@H]1[C@@H](c2c(C1)cccc2)NCc1ccccc1
Canonical SMILES:
OC[C@H]1Cc2c([C@H]1NCc1ccccc1)cccc2
InChI:
InChI=1S/C17H19NO/c19-12-15-10-14-8-4-5-9-16(14)17(15)18-11-13-6-2-1-3-7-13/h1-9,15,17-19H,10-12H2/t15-,17+/m1/s1
InChIKey:
HCVGWUBTJZNXET-WBVHZDCISA-N

Cite this record

CBID:806295 http://www.chembase.cn/molecule-806295.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1R*,2S)-1-(benzylamino)-2,3-dihydro-1H-inden-2-yl]methanol
IUPAC Traditional name
[(1R*,2S)-1-(benzylamino)-2,3-dihydro-1H-inden-2-yl]methanol
Synonyms
(CIS-1-BENZYLAMINO-INDAN-2-YL)-METHANOL
CAS Number
683754-91-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O23772 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O23772 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.400145  H Acceptors
H Donor LogD (pH = 5.5) -0.26308545 
LogD (pH = 7.4) 1.2157463  Log P 2.770143 
Molar Refractivity 77.8009 cm3 Polarizability 30.510643 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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