4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol

C24H32N2O5 — CID 134211273

About 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol

4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol (PubChem CID 134211273) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

• Compound Name: 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
• PubChem CID: 134211273
• Molecular Formula: C24H32N2O5
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.23
• IUPAC Name: 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
• SMILES: CC(C)NCC(O)COc1cccc2ccccc12.NC[C@H](O)c1ccc(O)c(O)c1
• InChI: InChI=1S/C16H21NO2.C8H11NO3/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;9-4-8(12)5-1-2-6(10)7(11)3-5/h3-9,12,14,17-18H,10-11H2,1-2H3;1-3,8,10-12H,4,9H2/t;8-/m.0/s1
• InChIKey: XVBIGQBMQGDRRQ-WDBKTSHHSA-N
• XLogP: 2.67
• TPSA: 128.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.53
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol?

The IUPAC name of 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol (CID 134211273) is 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol.

What is the SMILES notation for 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol?

The canonical SMILES for 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)COc1cccc2ccccc12.NC[C@H](O)c1ccc(O)c(O)c1.

What is the InChIKey of 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol?

The InChIKey is XVBIGQBMQGDRRQ-WDBKTSHHSA-N. The full InChI is InChI=1S/C16H21NO2.C8H11NO3/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;9-4-8(12)5-1-2-6(10)7(11)3-5/h3-9,12,14,17-18H,10-11H2,1-2H3;1-3,8,10-12H,4,9H2/t;8-/m.0/s1.

What are the key properties of 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol?

4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 428.53 g/mol, XLogP of 2.67, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 134211273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).