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162104872 molecular structure
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(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-amine dihydrochloride

ChemBase ID: 90914
Molecular Formular: C12H20Cl2N2O
Molecular Mass: 279.206
Monoisotopic Mass: 278.09526863
SMILES and InChIs

SMILES:
N1(C[C@H](CC1)N)Cc1ccc(cc1)OC.Cl.Cl
Canonical SMILES:
COc1ccc(cc1)CN1CC[C@@H](C1)N.Cl.Cl
InChI:
InChI=1S/C12H18N2O.2ClH/c1-15-12-4-2-10(3-5-12)8-14-7-6-11(13)9-14;;/h2-5,11H,6-9,13H2,1H3;2*1H/t11-;;/m0../s1
InChIKey:
XXSIXSNQSIRYFR-IDMXKUIJSA-N

Cite this record

CBID:90914 http://www.chembase.cn/molecule-90914.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-amine dihydrochloride
IUPAC Traditional name
(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-amine dihydrochloride
Synonyms
4-{[(3S)-3-Aminopyrrolidin-1-yl]methyl}anisole dihydrochloride
(3S)-1-(4-Methoxybenzyl)pyrrolidin-3-amine dihydrochloride
(3S)-3-Amino-1-(4-methoxybenzyl)pyrrolidine dihydrochloride
PubChem SID
162104872
PubChem CID
53256881

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 53256881 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.08984  LogD (pH = 7.4) -1.3169547 
Log P 0.90818936  Molar Refractivity 61.5803 cm3
Polarizability 24.388472 Å3 Polar Surface Area 38.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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