2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol

C25H28N2O4 — CID 13043269

IUPAC2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
SMILESCC(C)N(Cc1ccccc1)CC(O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H28N2O4/c1-19(2)26(16-20-9-5-3-6-10-20)17-24(28)22-13-14-25(23(15-22)27(29)30)31-18-21-11-7-4-8-12-21/h3-15,19,24,28H,16-18H2,1-2H3
InChIKeySKRNJLOPGRLUOH-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.12
Rot. Bonds10

About 2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol

2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol (PubChem CID 13043269) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol.

Molecular Properties

Compound Name2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
PubChem CID13043269
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
SMILESCC(C)N(Cc1ccccc1)CC(O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H28N2O4/c1-19(2)26(16-20-9-5-3-6-10-20)17-24(28)22-13-14-25(23(15-22)27(29)30)31-18-21-11-7-4-8-12-21/h3-15,19,24,28H,16-18H2,1-2H3
InChIKeySKRNJLOPGRLUOH-UHFFFAOYSA-N
XLogP5.12
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.12
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[4-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]acetamide
CID 54019489
2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 23434718
tert-butyl N-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]ethyl]carbamate
CID 25133563
(2R)-2-[benzyl-[2,2-bis(4-aminophenyl)ethyl]amino]-2-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 70142917
2-[1-(4-methoxyphenyl)propan-2-yl-methylideneboranylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 163494552
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
(2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 70144618
2-(dimethylamino)-1-(4-ethoxy-3-nitrophenyl)ethanol
CID 82216660
(1R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-nitroethanol
CID 15313691
3-[benzyl-(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-2-(3-nitro-4-phenylmethoxyphenyl)propanal
CID 174372825
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
2-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 67832422

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol?
The IUPAC name of 2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol (CID 13043269) is 2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol.
What is the SMILES notation for 2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol?
The canonical SMILES for 2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol is CC(C)N(Cc1ccccc1)CC(O)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol?
The InChIKey is SKRNJLOPGRLUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-19(2)26(16-20-9-5-3-6-10-20)17-24(28)22-13-14-25(23(15-22)27(29)30)31-18-21-11-7-4-8-12-21/h3-15,19,24,28H,16-18H2,1-2H3.
What are the key properties of 2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol?
2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol has a molecular weight of 420.51 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol is sourced from PubChem (CID 13043269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).