2-[(2-hydroxy-2-phenylethyl)-(3-propan-2-yloxypropyl)amino]-1-phenylethanol;oxalic acid

C24H33NO7 — CID 15945328

IUPAC2-[(2-hydroxy-2-phenylethyl)-(3-propan-2-yloxypropyl)amino]-1-phenylethanol;oxalic acid
SMILESCC(C)OCCCN(CC(O)c1ccccc1)CC(O)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C22H31NO3.C2H2O4/c1-18(2)26-15-9-14-23(16-21(24)19-10-5-3-6-11-19)17-22(25)20-12-7-4-8-13-20;3-1(4)2(5)6/h3-8,10-13,18,21-22,24-25H,9,14-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCYZBNQKSPHCXML-UHFFFAOYSA-N
MW447.53 g/mol
LogP2.73
Rot. Bonds11

About 2-[(2-hydroxy-2-phenylethyl)-(3-propan-2-yloxypropyl)amino]-1-phenylethanol;oxalic acid

2-[(2-hydroxy-2-phenylethyl)-(3-propan-2-yloxypropyl)amino]-1-phenylethanol;oxalic acid (PubChem CID 15945328) has the molecular formula C24H33NO7 and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-[(2-hydroxy-2-phenylethyl)-(3-propan-2-yloxypropyl)amino]-1-phenylethanol;oxalic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-2-phenylethyl)-(3-propan-2-yloxypropyl)amino]-1-phenylethanol;oxalic acid
PubChem CID15945328
Molecular FormulaC24H33NO7
Molecular Weight447.53 g/mol
Exact Mass447.23
IUPAC Name2-[(2-hydroxy-2-phenylethyl)-(3-propan-2-yloxypropyl)amino]-1-phenylethanol;oxalic acid
SMILESCC(C)OCCCN(CC(O)c1ccccc1)CC(O)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C22H31NO3.C2H2O4/c1-18(2)26-15-9-14-23(16-21(24)19-10-5-3-6-11-19)17-22(25)20-12-7-4-8-13-20;3-1(4)2(5)6/h3-8,10-13,18,21-22,24-25H,9,14-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCYZBNQKSPHCXML-UHFFFAOYSA-N
XLogP2.73
TPSA127.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-2-phenylethyl)-(3-propan-2-yloxypropyl)amino]-1-phenylethanol;oxalic acid?
The IUPAC name of 2-[(2-hydroxy-2-phenylethyl)-(3-propan-2-yloxypropyl)amino]-1-phenylethanol;oxalic acid (CID 15945328) is 2-[(2-hydroxy-2-phenylethyl)-(3-propan-2-yloxypropyl)amino]-1-phenylethanol;oxalic acid.
What is the SMILES notation for 2-[(2-hydroxy-2-phenylethyl)-(3-propan-2-yloxypropyl)amino]-1-phenylethanol;oxalic acid?
The canonical SMILES for 2-[(2-hydroxy-2-phenylethyl)-(3-propan-2-yloxypropyl)amino]-1-phenylethanol;oxalic acid is CC(C)OCCCN(CC(O)c1ccccc1)CC(O)c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 2-[(2-hydroxy-2-phenylethyl)-(3-propan-2-yloxypropyl)amino]-1-phenylethanol;oxalic acid?
The InChIKey is CYZBNQKSPHCXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3.C2H2O4/c1-18(2)26-15-9-14-23(16-21(24)19-10-5-3-6-11-19)17-22(25)20-12-7-4-8-13-20;3-1(4)2(5)6/h3-8,10-13,18,21-22,24-25H,9,14-17H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-[(2-hydroxy-2-phenylethyl)-(3-propan-2-yloxypropyl)amino]-1-phenylethanol;oxalic acid?
2-[(2-hydroxy-2-phenylethyl)-(3-propan-2-yloxypropyl)amino]-1-phenylethanol;oxalic acid has a molecular weight of 447.53 g/mol, XLogP of 2.73, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-2-phenylethyl)-(3-propan-2-yloxypropyl)amino]-1-phenylethanol;oxalic acid is sourced from PubChem (CID 15945328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).