[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride

C20H25ClN2O3 — CID 120743157

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride
SMILESCOc1ccc(OC)c(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1.Cl
InChIInChI=1S/C20H24N2O3.ClH/c1-24-16-8-9-19(25-2)17(10-16)20(23)22-12-15(11-21)18(13-22)14-6-4-3-5-7-14;/h3-10,15,18H,11-13,21H2,1-2H3;1H/t15-,18+;/m1./s1
InChIKeyRCJBNLZKABTNIC-CFILVAQYSA-N
MW376.88 g/mol
LogP2.94
Rot. Bonds5

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride (PubChem CID 120743157) has the molecular formula C20H25ClN2O3 and a molecular weight of 376.88 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride
PubChem CID120743157
Molecular FormulaC20H25ClN2O3
Molecular Weight376.88 g/mol
Exact Mass376.16
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride
SMILESCOc1ccc(OC)c(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1.Cl
InChIInChI=1S/C20H24N2O3.ClH/c1-24-16-8-9-19(25-2)17(10-16)20(23)22-12-15(11-21)18(13-22)14-6-4-3-5-7-14;/h3-10,15,18H,11-13,21H2,1-2H3;1H/t15-,18+;/m1./s1
InChIKeyRCJBNLZKABTNIC-CFILVAQYSA-N
XLogP2.94
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 120743709
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one;hydrochloride
CID 120742092
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 120744668
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 120743780
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120744819
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 120745411
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
CID 120743235
(3-aminoazetidin-1-yl)-(2,5-dimethoxyphenyl)methanone
CID 63755995
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
CID 120742441
3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-4-methoxybenzenesulfonamide
CID 120747556
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 120742100

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride (CID 120743157) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride is COc1ccc(OC)c(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1.Cl.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride?
The InChIKey is RCJBNLZKABTNIC-CFILVAQYSA-N. The full InChI is InChI=1S/C20H24N2O3.ClH/c1-24-16-8-9-19(25-2)17(10-16)20(23)22-12-15(11-21)18(13-22)14-6-4-3-5-7-14;/h3-10,15,18H,11-13,21H2,1-2H3;1H/t15-,18+;/m1./s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride has a molecular weight of 376.88 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 120743157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).