N-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine

C21H29N3O2 — CID 128967213

About N-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine

N-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine (PubChem CID 128967213) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine.

Molecular Properties

• Compound Name: N-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine
• PubChem CID: 128967213
• Molecular Formula: C21H29N3O2
• Molecular Weight: 355.48 g/mol
• Exact Mass: 355.23
• IUPAC Name: N-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine
• SMILES: COc1cc(C)c(CNC[C@@H]2CCN(C)[C@H]2c2cccnc2)cc1OC
• InChI: InChI=1S/C21H29N3O2/c1-15-10-19(25-3)20(26-4)11-18(15)14-23-13-17-7-9-24(2)21(17)16-6-5-8-22-12-16/h5-6,8,10-12,17,21,23H,7,9,13-14H2,1-4H3/t17-,21-/m0/s1
• InChIKey: QTVGTCMVFDLJDV-UWJYYQICSA-N
• XLogP: 3.19
• TPSA: 46.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.48
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine?

The IUPAC name of N-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine (CID 128967213) is N-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine.

What is the SMILES notation for N-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine?

The canonical SMILES for N-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine is COc1cc(C)c(CNC[C@@H]2CCN(C)[C@H]2c2cccnc2)cc1OC.

What is the InChIKey of N-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine?

The InChIKey is QTVGTCMVFDLJDV-UWJYYQICSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-15-10-19(25-3)20(26-4)11-18(15)14-23-13-17-7-9-24(2)21(17)16-6-5-8-22-12-16/h5-6,8,10-12,17,21,23H,7,9,13-14H2,1-4H3/t17-,21-/m0/s1.

What are the key properties of N-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine?

N-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine has a molecular weight of 355.48 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 128967213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).