[(3R,4R)-1-[(4-bromo-5-methoxythiophen-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

C17H22BrClN2OS — CID 120769765

IUPAC[(3R,4R)-1-[(4-bromo-5-methoxythiophen-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCOc1sc(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1Br.Cl
InChIInChI=1S/C17H21BrN2OS.ClH/c1-21-17-16(18)7-14(22-17)10-20-9-13(8-19)15(11-20)12-5-3-2-4-6-12;/h2-7,13,15H,8-11,19H2,1H3;1H/t13-,15+;/m1./s1
InChIKeyIRZJCKOVKBBNJR-PBCQUBLHSA-N
MW417.80 g/mol
LogP4.12
Rot. Bonds5

About [(3R,4R)-1-[(4-bromo-5-methoxythiophen-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

[(3R,4R)-1-[(4-bromo-5-methoxythiophen-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120769765) has the molecular formula C17H22BrClN2OS and a molecular weight of 417.80 g/mol. Its IUPAC name is [(3R,4R)-1-[(4-bromo-5-methoxythiophen-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-1-[(4-bromo-5-methoxythiophen-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120769765
Molecular FormulaC17H22BrClN2OS
Molecular Weight417.80 g/mol
Exact Mass416.03
IUPAC Name[(3R,4R)-1-[(4-bromo-5-methoxythiophen-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCOc1sc(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1Br.Cl
InChIInChI=1S/C17H21BrN2OS.ClH/c1-21-17-16(18)7-14(22-17)10-20-9-13(8-19)15(11-20)12-5-3-2-4-6-12;/h2-7,13,15H,8-11,19H2,1H3;1H/t13-,15+;/m1./s1
InChIKeyIRZJCKOVKBBNJR-PBCQUBLHSA-N
XLogP4.12
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.80
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-1-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769803
[(3R,4R)-1-[(4-bromophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760026
[(3R,4R)-1-[(3-bromophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120769822
[(3R,4R)-4-phenyl-1-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120769288
[(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
[(3R,4R)-1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769189
[(3R,4R)-4-phenyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120967267
[(3R,4R)-1-[(4-iodophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759007
[(3R,4R)-1-[[6-(2-methoxyethoxy)-1,3-benzodioxol-5-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769619
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[(4-bromo-5-methoxythiophen-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-1-[(4-bromo-5-methoxythiophen-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120769765) is [(3R,4R)-1-[(4-bromo-5-methoxythiophen-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-1-[(4-bromo-5-methoxythiophen-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-1-[(4-bromo-5-methoxythiophen-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is COc1sc(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1Br.Cl.
What is the InChIKey of [(3R,4R)-1-[(4-bromo-5-methoxythiophen-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is IRZJCKOVKBBNJR-PBCQUBLHSA-N. The full InChI is InChI=1S/C17H21BrN2OS.ClH/c1-21-17-16(18)7-14(22-17)10-20-9-13(8-19)15(11-20)12-5-3-2-4-6-12;/h2-7,13,15H,8-11,19H2,1H3;1H/t13-,15+;/m1./s1.
What are the key properties of [(3R,4R)-1-[(4-bromo-5-methoxythiophen-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-1-[(4-bromo-5-methoxythiophen-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 417.80 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[(4-bromo-5-methoxythiophen-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120769765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).