1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione;hydrochloride

C23H29ClN2O2 — CID 120743715

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione;hydrochloride

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione;hydrochloride (PubChem CID 120743715) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione;hydrochloride.

Molecular Properties

• Compound Name: 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione;hydrochloride
• PubChem CID: 120743715
• Molecular Formula: C23H29ClN2O2
• Molecular Weight: 400.95 g/mol
• Exact Mass: 400.19
• IUPAC Name: 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione;hydrochloride
• SMILES: Cc1ccc(C(=O)CCC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1C.Cl
• InChI: InChI=1S/C23H28N2O2.ClH/c1-16-8-9-19(12-17(16)2)22(26)10-11-23(27)25-14-20(13-24)21(15-25)18-6-4-3-5-7-18;/h3-9,12,20-21H,10-11,13-15,24H2,1-2H3;1H/t20-,21+;/m1./s1
• InChIKey: HBYHIPUIJAKSEG-BHDTVMLSSA-N
• XLogP: 3.89
• TPSA: 63.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.95
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione;hydrochloride?

The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione;hydrochloride (CID 120743715) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione;hydrochloride.

What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione;hydrochloride?

The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione;hydrochloride is Cc1ccc(C(=O)CCC(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1C.Cl.

What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione;hydrochloride?

The InChIKey is HBYHIPUIJAKSEG-BHDTVMLSSA-N. The full InChI is InChI=1S/C23H28N2O2.ClH/c1-16-8-9-19(12-17(16)2)22(26)10-11-23(27)25-14-20(13-24)21(15-25)18-6-4-3-5-7-18;/h3-9,12,20-21H,10-11,13-15,24H2,1-2H3;1H/t20-,21+;/m1./s1.

What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione;hydrochloride?

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione;hydrochloride has a molecular weight of 400.95 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 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 120743715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).