(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(2R)-1-[4-(2-phenylmethoxyethoxy)phenyl]propan-2-yl]amino]ethanol

C30H37NO5 — CID 69390239

About (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(2R)-1-[4-(2-phenylmethoxyethoxy)phenyl]propan-2-yl]amino]ethanol

(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(2R)-1-[4-(2-phenylmethoxyethoxy)phenyl]propan-2-yl]amino]ethanol (PubChem CID 69390239) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(2R)-1-[4-(2-phenylmethoxyethoxy)phenyl]propan-2-yl]amino]ethanol.

Molecular Properties

• Compound Name: (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(2R)-1-[4-(2-phenylmethoxyethoxy)phenyl]propan-2-yl]amino]ethanol
• PubChem CID: 69390239
• Molecular Formula: C30H37NO5
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.27
• IUPAC Name: (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(2R)-1-[4-(2-phenylmethoxyethoxy)phenyl]propan-2-yl]amino]ethanol
• SMILES: C[C@H](Cc1ccc(OCCOCc2ccccc2)cc1)NC[C@H](O)c1ccc2c(c1)COC(C)(C)O2
• InChI: InChI=1S/C30H37NO5/c1-22(31-19-28(32)25-11-14-29-26(18-25)21-35-30(2,3)36-29)17-23-9-12-27(13-10-23)34-16-15-33-20-24-7-5-4-6-8-24/h4-14,18,22,28,31-32H,15-17,19-21H2,1-3H3/t22-,28+/m1/s1
• InChIKey: AVPNSWLSYFBSRO-DFHRPNOPSA-N
• XLogP: 5.18
• TPSA: 69.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(2R)-1-[4-(2-phenylmethoxyethoxy)phenyl]propan-2-yl]amino]ethanol?

The IUPAC name of (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(2R)-1-[4-(2-phenylmethoxyethoxy)phenyl]propan-2-yl]amino]ethanol (CID 69390239) is (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(2R)-1-[4-(2-phenylmethoxyethoxy)phenyl]propan-2-yl]amino]ethanol.

What is the SMILES notation for (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(2R)-1-[4-(2-phenylmethoxyethoxy)phenyl]propan-2-yl]amino]ethanol?

The canonical SMILES for (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(2R)-1-[4-(2-phenylmethoxyethoxy)phenyl]propan-2-yl]amino]ethanol is C[C@H](Cc1ccc(OCCOCc2ccccc2)cc1)NC[C@H](O)c1ccc2c(c1)COC(C)(C)O2.

What is the InChIKey of (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(2R)-1-[4-(2-phenylmethoxyethoxy)phenyl]propan-2-yl]amino]ethanol?

The InChIKey is AVPNSWLSYFBSRO-DFHRPNOPSA-N. The full InChI is InChI=1S/C30H37NO5/c1-22(31-19-28(32)25-11-14-29-26(18-25)21-35-30(2,3)36-29)17-23-9-12-27(13-10-23)34-16-15-33-20-24-7-5-4-6-8-24/h4-14,18,22,28,31-32H,15-17,19-21H2,1-3H3/t22-,28+/m1/s1.

What are the key properties of (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(2R)-1-[4-(2-phenylmethoxyethoxy)phenyl]propan-2-yl]amino]ethanol?

(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(2R)-1-[4-(2-phenylmethoxyethoxy)phenyl]propan-2-yl]amino]ethanol has a molecular weight of 491.63 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(2R)-1-[4-(2-phenylmethoxyethoxy)phenyl]propan-2-yl]amino]ethanol is sourced from PubChem (CID 69390239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).