2-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[2-(4-nitrophenyl)ethyl]amino]ethyl]phenol

C24H26N2O4 — CID 118436960

IUPAC2-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[2-(4-nitrophenyl)ethyl]amino]ethyl]phenol
SMILESO=[N+]([O-])c1ccc(CCN(CCc2ccccc2O)C[C@H](O)c2ccccc2)cc1
InChIInChI=1S/C24H26N2O4/c27-23-9-5-4-8-21(23)15-17-25(18-24(28)20-6-2-1-3-7-20)16-14-19-10-12-22(13-11-19)26(29)30/h1-13,24,27-28H,14-18H2/t24-/m0/s1
InChIKeyPGWMDUPFDYSECX-DEOSSOPVSA-N
MW406.48 g/mol
LogP4.12
Rot. Bonds10

About 2-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[2-(4-nitrophenyl)ethyl]amino]ethyl]phenol

2-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[2-(4-nitrophenyl)ethyl]amino]ethyl]phenol (PubChem CID 118436960) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[2-(4-nitrophenyl)ethyl]amino]ethyl]phenol.

Molecular Properties

Compound Name2-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[2-(4-nitrophenyl)ethyl]amino]ethyl]phenol
PubChem CID118436960
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name2-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[2-(4-nitrophenyl)ethyl]amino]ethyl]phenol
SMILESO=[N+]([O-])c1ccc(CCN(CCc2ccccc2O)C[C@H](O)c2ccccc2)cc1
InChIInChI=1S/C24H26N2O4/c27-23-9-5-4-8-21(23)15-17-25(18-24(28)20-6-2-1-3-7-20)16-14-19-10-12-22(13-11-19)26(29)30/h1-13,24,27-28H,14-18H2/t24-/m0/s1
InChIKeyPGWMDUPFDYSECX-DEOSSOPVSA-N
XLogP4.12
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[2-(4-nitrophenyl)ethyl]amino]ethyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 155543661
N,N-dibenzyl-2-(4-nitrophenyl)ethanamine
CID 11057117
(2S)-2-hydroxy-N-[2-(4-nitrophenyl)ethyl]-2-phenylacetamide
CID 124504784
3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol
CID 141224806
2-amino-N-[2-(4-nitrophenyl)ethyl]-2-phenylacetamide
CID 174361178
1-(3-chloro-3-phenylpropyl)-4-nitrobenzene
CID 12506435
2-[2-methylpropyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid
CID 63065910
N-benzyl-2-bromo-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
CID 67352100
N-ethyl-N-[(2-methylphenyl)methyl]-2-(4-nitrophenyl)ethanamine
CID 52681109
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
(1S)-1-hydroxy-1-(4-nitrophenyl)-5-phenylpentan-3-one
CID 101419386
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215952

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[2-(4-nitrophenyl)ethyl]amino]ethyl]phenol?
The IUPAC name of 2-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[2-(4-nitrophenyl)ethyl]amino]ethyl]phenol (CID 118436960) is 2-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[2-(4-nitrophenyl)ethyl]amino]ethyl]phenol.
What is the SMILES notation for 2-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[2-(4-nitrophenyl)ethyl]amino]ethyl]phenol?
The canonical SMILES for 2-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[2-(4-nitrophenyl)ethyl]amino]ethyl]phenol is O=[N+]([O-])c1ccc(CCN(CCc2ccccc2O)C[C@H](O)c2ccccc2)cc1.
What is the InChIKey of 2-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[2-(4-nitrophenyl)ethyl]amino]ethyl]phenol?
The InChIKey is PGWMDUPFDYSECX-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H26N2O4/c27-23-9-5-4-8-21(23)15-17-25(18-24(28)20-6-2-1-3-7-20)16-14-19-10-12-22(13-11-19)26(29)30/h1-13,24,27-28H,14-18H2/t24-/m0/s1.
What are the key properties of 2-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[2-(4-nitrophenyl)ethyl]amino]ethyl]phenol?
2-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[2-(4-nitrophenyl)ethyl]amino]ethyl]phenol has a molecular weight of 406.48 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[2-(4-nitrophenyl)ethyl]amino]ethyl]phenol is sourced from PubChem (CID 118436960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).