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

C22H29ClN2O3 — CID 120742092

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

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one;hydrochloride (PubChem CID 120742092) has the molecular formula C22H29ClN2O3 and a molecular weight of 404.94 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one;hydrochloride
• PubChem CID: 120742092
• Molecular Formula: C22H29ClN2O3
• Molecular Weight: 404.94 g/mol
• Exact Mass: 404.19
• IUPAC Name: 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one;hydrochloride
• SMILES: COc1ccc(OC)c(CCC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1.Cl
• InChI: InChI=1S/C22H28N2O3.ClH/c1-26-19-9-10-21(27-2)17(12-19)8-11-22(25)24-14-18(13-23)20(15-24)16-6-4-3-5-7-16;/h3-7,9-10,12,18,20H,8,11,13-15,23H2,1-2H3;1H/t18-,20+;/m1./s1
• InChIKey: QFRYISMYAUSNMM-VDWUQFQWSA-N
• XLogP: 3.26
• TPSA: 64.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.94
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one;hydrochloride?

The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one;hydrochloride (CID 120742092) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one;hydrochloride.

What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one;hydrochloride?

The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one;hydrochloride is COc1ccc(OC)c(CCC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1.Cl.

What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one;hydrochloride?

The InChIKey is QFRYISMYAUSNMM-VDWUQFQWSA-N. The full InChI is InChI=1S/C22H28N2O3.ClH/c1-26-19-9-10-21(27-2)17(12-19)8-11-22(25)24-14-18(13-23)20(15-24)16-6-4-3-5-7-16;/h3-7,9-10,12,18,20H,8,11,13-15,23H2,1-2H3;1H/t18-,20+;/m1./s1.

What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one;hydrochloride?

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one;hydrochloride has a molecular weight of 404.94 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,5-dimethoxyphenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 120742092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).