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

C21H29N3O — CID 128993081

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

N-[(4-ethoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine (PubChem CID 128993081) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine.

Molecular Properties

• Compound Name: N-[(4-ethoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine
• PubChem CID: 128993081
• Molecular Formula: C21H29N3O
• Molecular Weight: 339.48 g/mol
• Exact Mass: 339.23
• IUPAC Name: N-[(4-ethoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine
• SMILES: CCOc1ccc(CN(C)C[C@@H]2CCN(C)[C@H]2c2cccnc2)cc1
• InChI: InChI=1S/C21H29N3O/c1-4-25-20-9-7-17(8-10-20)15-23(2)16-19-11-13-24(3)21(19)18-6-5-12-22-14-18/h5-10,12,14,19,21H,4,11,13,15-16H2,1-3H3/t19-,21-/m0/s1
• InChIKey: KOFPTWDLZANOQJ-FPOVZHCZSA-N
• XLogP: 3.61
• TPSA: 28.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.48
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(4-ethoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine (CID 128993081) is N-[(4-ethoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine.

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

The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine is CCOc1ccc(CN(C)C[C@@H]2CCN(C)[C@H]2c2cccnc2)cc1.

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

The InChIKey is KOFPTWDLZANOQJ-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H29N3O/c1-4-25-20-9-7-17(8-10-20)15-23(2)16-19-11-13-24(3)21(19)18-6-5-12-22-14-18/h5-10,12,14,19,21H,4,11,13,15-16H2,1-3H3/t19-,21-/m0/s1.

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

N-[(4-ethoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine has a molecular weight of 339.48 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 128993081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).