2-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol

C26H28N2O6 — CID 67832422

IUPAC2-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
SMILESCC(C)(CNCC(O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H28N2O6/c1-26(2,20-9-11-24-25(13-20)34-17-33-24)16-27-14-22(29)19-8-10-23(21(12-19)28(30)31)32-15-18-6-4-3-5-7-18/h3-13,22,27,29H,14-17H2,1-2H3
InChIKeyPLGOJKDLVCNSQI-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.50
Rot. Bonds10

About 2-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol

2-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol (PubChem CID 67832422) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
PubChem CID67832422
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name2-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
SMILESCC(C)(CNCC(O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H28N2O6/c1-26(2,20-9-11-24-25(13-20)34-17-33-24)16-27-14-22(29)19-8-10-23(21(12-19)28(30)31)32-15-18-6-4-3-5-7-18/h3-13,22,27,29H,14-17H2,1-2H3
InChIKeyPLGOJKDLVCNSQI-UHFFFAOYSA-N
XLogP4.50
TPSA103.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol 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

2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 23434718
2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 13043269
2-[5-(dithiolan-3-yl)pentylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 89267405
tert-butyl N-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]ethyl]carbamate
CID 25133563
(2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 70144618
tert-butyl N-[4-[2-[benzyl-[(2R)-2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]phenyl]carbamate
CID 70144295
[4-[2-[[(2R)-2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]-3-phenyl-1-(4-propan-2-yloxycarbonyloxyphenyl)propyl]phenyl] propan-2-yl carbonate
CID 91040659
3-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-(3-nitro-4-phenylmethoxyphenyl)propanal
CID 174372825
N-[4-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]acetamide
CID 54019489
N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine
CID 69126091
2-[1-(4-methoxyphenyl)propan-2-yl-methylideneboranylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 163494552
(1R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-nitroethanol
CID 15313691

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol?
The IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol (CID 67832422) is 2-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol.
What is the SMILES notation for 2-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol?
The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol is CC(C)(CNCC(O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol?
The InChIKey is PLGOJKDLVCNSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-26(2,20-9-11-24-25(13-20)34-17-33-24)16-27-14-22(29)19-8-10-23(21(12-19)28(30)31)32-15-18-6-4-3-5-7-18/h3-13,22,27,29H,14-17H2,1-2H3.
What are the key properties of 2-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol?
2-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol has a molecular weight of 464.52 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol is sourced from PubChem (CID 67832422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).