(2S)-1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol

C22H31NO4 — CID 93164577

About (2S)-1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol

(2S)-1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol (PubChem CID 93164577) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is (2S)-1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
• PubChem CID: 93164577
• Molecular Formula: C22H31NO4
• Molecular Weight: 373.49 g/mol
• Exact Mass: 373.23
• IUPAC Name: (2S)-1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
• SMILES: COc1cccc(CN(Cc2ccccc2)C[C@H](O)COC(C)C)c1OC
• InChI: InChI=1S/C22H31NO4/c1-17(2)27-16-20(24)15-23(13-18-9-6-5-7-10-18)14-19-11-8-12-21(25-3)22(19)26-4/h5-12,17,20,24H,13-16H2,1-4H3/t20-/m0/s1
• InChIKey: RYESPTLSJBSSCG-FQEVSTJZSA-N
• XLogP: 3.49
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.49
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol?

The IUPAC name of (2S)-1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol (CID 93164577) is (2S)-1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol.

What is the SMILES notation for (2S)-1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol?

The canonical SMILES for (2S)-1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol is COc1cccc(CN(Cc2ccccc2)C[C@H](O)COC(C)C)c1OC.

What is the InChIKey of (2S)-1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol?

The InChIKey is RYESPTLSJBSSCG-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H31NO4/c1-17(2)27-16-20(24)15-23(13-18-9-6-5-7-10-18)14-19-11-8-12-21(25-3)22(19)26-4/h5-12,17,20,24H,13-16H2,1-4H3/t20-/m0/s1.

What are the key properties of (2S)-1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol?

(2S)-1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 373.49 g/mol, XLogP of 3.49, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 93164577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).