[(3R,4R)-1-[2-(4-methoxyphenyl)propyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

C21H29ClN2O — CID 120769573

IUPAC[(3R,4R)-1-[2-(4-methoxyphenyl)propyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCOc1ccc(C(C)CN2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C21H28N2O.ClH/c1-16(17-8-10-20(24-2)11-9-17)13-23-14-19(12-22)21(15-23)18-6-4-3-5-7-18;/h3-11,16,19,21H,12-15,22H2,1-2H3;1H/t16?,19-,21+;/m1./s1
InChIKeySYTBJFPTXWCZHE-WZWLYCCKSA-N
MW360.93 g/mol
LogP3.89
Rot. Bonds6

About [(3R,4R)-1-[2-(4-methoxyphenyl)propyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

[(3R,4R)-1-[2-(4-methoxyphenyl)propyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120769573) has the molecular formula C21H29ClN2O and a molecular weight of 360.93 g/mol. Its IUPAC name is [(3R,4R)-1-[2-(4-methoxyphenyl)propyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-1-[2-(4-methoxyphenyl)propyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120769573
Molecular FormulaC21H29ClN2O
Molecular Weight360.93 g/mol
Exact Mass360.20
IUPAC Name[(3R,4R)-1-[2-(4-methoxyphenyl)propyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCOc1ccc(C(C)CN2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C21H28N2O.ClH/c1-16(17-8-10-20(24-2)11-9-17)13-23-14-19(12-22)21(15-23)18-6-4-3-5-7-18;/h3-11,16,19,21H,12-15,22H2,1-2H3;1H/t16?,19-,21+;/m1./s1
InChIKeySYTBJFPTXWCZHE-WZWLYCCKSA-N
XLogP3.89
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.93
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 120742355
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 120759601
[(3R,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-yl]methanamine;hydrochloride
CID 120758596
[(3R,4R)-1-[[4-(difluoromethoxy)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759157
(3aS,6aR)-2-[2-(4-methoxyphenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 126687309
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methoxy-2-methylpropan-1-one;hydrochloride
CID 120741892
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 120745411
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2,3-dimethylbutan-2-ol
CID 166260157
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
CID 120743235
[(3R,4R)-1-[[4-(difluoromethyl)phenyl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120846619
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride
CID 120743157

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[2-(4-methoxyphenyl)propyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-1-[2-(4-methoxyphenyl)propyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120769573) is [(3R,4R)-1-[2-(4-methoxyphenyl)propyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-1-[2-(4-methoxyphenyl)propyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-1-[2-(4-methoxyphenyl)propyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is COc1ccc(C(C)CN2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1.Cl.
What is the InChIKey of [(3R,4R)-1-[2-(4-methoxyphenyl)propyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is SYTBJFPTXWCZHE-WZWLYCCKSA-N. The full InChI is InChI=1S/C21H28N2O.ClH/c1-16(17-8-10-20(24-2)11-9-17)13-23-14-19(12-22)21(15-23)18-6-4-3-5-7-18;/h3-11,16,19,21H,12-15,22H2,1-2H3;1H/t16?,19-,21+;/m1./s1.
What are the key properties of [(3R,4R)-1-[2-(4-methoxyphenyl)propyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-1-[2-(4-methoxyphenyl)propyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 360.93 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[2-(4-methoxyphenyl)propyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120769573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).