[(3R,4R)-1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

C22H29ClN2O4 — CID 120769619

IUPAC[(3R,4R)-1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCOCCOc1cc2c(cc1CN1C[C@@H](CN)[C@H](c3ccccc3)C1)OCO2.Cl
InChIInChI=1S/C22H28N2O4.ClH/c1-25-7-8-26-20-10-22-21(27-15-28-22)9-17(20)12-24-13-18(11-23)19(14-24)16-5-3-2-4-6-16;/h2-6,9-10,18-19H,7-8,11-15,23H2,1H3;1H/t18-,19+;/m1./s1
InChIKeyGSJQCMJNXFOELC-VOMIJIAVSA-N
MW420.94 g/mol
LogP3.04
Rot. Bonds8

About [(3R,4R)-1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

[(3R,4R)-1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120769619) has the molecular formula C22H29ClN2O4 and a molecular weight of 420.94 g/mol. Its IUPAC name is [(3R,4R)-1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120769619
Molecular FormulaC22H29ClN2O4
Molecular Weight420.94 g/mol
Exact Mass420.18
IUPAC Name[(3R,4R)-1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCOCCOc1cc2c(cc1CN1C[C@@H](CN)[C@H](c3ccccc3)C1)OCO2.Cl
InChIInChI=1S/C22H28N2O4.ClH/c1-25-7-8-26-20-10-22-21(27-15-28-22)9-17(20)12-24-13-18(11-23)19(14-24)16-5-3-2-4-6-16;/h2-6,9-10,18-19H,7-8,11-15,23H2,1H3;1H/t18-,19+;/m1./s1
InChIKeyGSJQCMJNXFOELC-VOMIJIAVSA-N
XLogP3.04
TPSA66.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R)-1-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769458
(3S,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120769852
[1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781000
[(3R,4R)-4-phenyl-1-[(2,4,5-trifluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 120769564
(3S,4R)-1-[[3-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770211
[(3R,4R)-1-[(4-bromo-5-methoxythiophen-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769765
[(3R,4R)-1-[(2-ethoxy-5-nitrophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120759953
(3S,4R)-1-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-amine
CID 120770232
[(3R,4R)-1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120758486
[(3R,4R)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759213
[(3R,4R)-1-[(2-ethylpyrazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769405
[(3R,4R)-1-[(4-bromo-2-fluorophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759467

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120769619) is [(3R,4R)-1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is COCCOc1cc2c(cc1CN1C[C@@H](CN)[C@H](c3ccccc3)C1)OCO2.Cl.
What is the InChIKey of [(3R,4R)-1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is GSJQCMJNXFOELC-VOMIJIAVSA-N. The full InChI is InChI=1S/C22H28N2O4.ClH/c1-25-7-8-26-20-10-22-21(27-15-28-22)9-17(20)12-24-13-18(11-23)19(14-24)16-5-3-2-4-6-16;/h2-6,9-10,18-19H,7-8,11-15,23H2,1H3;1H/t18-,19+;/m1./s1.
What are the key properties of [(3R,4R)-1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 420.94 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120769619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).