N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine

C21H29N3O2 — CID 128968849

About N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine

N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine (PubChem CID 128968849) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine.

Molecular Properties

• Compound Name: N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine
• PubChem CID: 128968849
• Molecular Formula: C21H29N3O2
• Molecular Weight: 355.48 g/mol
• Exact Mass: 355.23
• IUPAC Name: N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine
• SMILES: CCOc1cc(CNC[C@@H]2CCN(C)[C@H]2c2cccnc2)ccc1OC
• InChI: InChI=1S/C21H29N3O2/c1-4-26-20-12-16(7-8-19(20)25-3)13-23-15-18-9-11-24(2)21(18)17-6-5-10-22-14-17/h5-8,10,12,14,18,21,23H,4,9,11,13,15H2,1-3H3/t18-,21-/m0/s1
• InChIKey: ZOAULTFKTZKDCH-RXVVDRJESA-N
• XLogP: 3.27
• TPSA: 46.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.48
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine?

The IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine (CID 128968849) is N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine.

What is the SMILES notation for N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine?

The canonical SMILES for N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine is CCOc1cc(CNC[C@@H]2CCN(C)[C@H]2c2cccnc2)ccc1OC.

What is the InChIKey of N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine?

The InChIKey is ZOAULTFKTZKDCH-RXVVDRJESA-N. The full InChI is InChI=1S/C21H29N3O2/c1-4-26-20-12-16(7-8-19(20)25-3)13-23-15-18-9-11-24(2)21(18)17-6-5-10-22-14-17/h5-8,10,12,14,18,21,23H,4,9,11,13,15H2,1-3H3/t18-,21-/m0/s1.

What are the key properties of N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine?

N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine has a molecular weight of 355.48 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 128968849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).