(2S)-1-(2-amino-3-nitrophenoxy)-3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propan-2-ol

C24H25N3O6 — CID 67748546

IUPAC(2S)-1-(2-amino-3-nitrophenoxy)-3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propan-2-ol
SMILESNc1c(OC[C@@H](O)CN[C@H](Cc2ccccc2)c2ccc3c(c2)OCO3)cccc1[N+](=O)[O-]
InChIInChI=1S/C24H25N3O6/c25-24-20(27(29)30)7-4-8-22(24)31-14-18(28)13-26-19(11-16-5-2-1-3-6-16)17-9-10-21-23(12-17)33-15-32-21/h1-10,12,18-19,26,28H,11,13-15,25H2/t18-,19+/m0/s1
InChIKeyYTKKUUXOLOBYFA-RBUKOAKNSA-N
MW451.48 g/mol
LogP3.22
Rot. Bonds10

About (2S)-1-(2-amino-3-nitrophenoxy)-3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propan-2-ol

(2S)-1-(2-amino-3-nitrophenoxy)-3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propan-2-ol (PubChem CID 67748546) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is (2S)-1-(2-amino-3-nitrophenoxy)-3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-amino-3-nitrophenoxy)-3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propan-2-ol
PubChem CID67748546
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Name(2S)-1-(2-amino-3-nitrophenoxy)-3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propan-2-ol
SMILESNc1c(OC[C@@H](O)CN[C@H](Cc2ccccc2)c2ccc3c(c2)OCO3)cccc1[N+](=O)[O-]
InChIInChI=1S/C24H25N3O6/c25-24-20(27(29)30)7-4-8-22(24)31-14-18(28)13-26-19(11-16-5-2-1-3-6-16)17-9-10-21-23(12-17)33-15-32-21/h1-10,12,18-19,26,28H,11,13-15,25H2/t18-,19+/m0/s1
InChIKeyYTKKUUXOLOBYFA-RBUKOAKNSA-N
XLogP3.22
TPSA129.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-3-nitrophenoxy)-3-[(1-benzylpiperidin-4-yl)methylamino]propan-2-ol
CID 20760340
N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2-diphenylethanamine;oxalic acid
CID 17367398
1-(2-nitrophenoxy)-3-(1-phenylethylamino)propan-2-ol
CID 3409707
N-[(2-nitrophenyl)methyl]-1,2-diphenylethanamine
CID 2851831
2-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 67832422
1-(1,3-benzodioxol-5-yl)-N-benzylethane-1,2-diamine
CID 65383583
1-(1,3-benzodioxol-5-yl)-2-(2-ethylphenoxy)ethanamine
CID 43364260
(2R)-1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 1266890
1-(1,3-benzodioxol-5-yl)-2-(2-methylphenoxy)ethanamine
CID 16789877
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
1-(cyclopentylamino)-3-(2-nitrophenoxy)propan-2-ol;hydrochloride
CID 2969198
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-nitrophenoxy)butanamide
CID 84552456

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-amino-3-nitrophenoxy)-3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propan-2-ol?
The IUPAC name of (2S)-1-(2-amino-3-nitrophenoxy)-3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propan-2-ol (CID 67748546) is (2S)-1-(2-amino-3-nitrophenoxy)-3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-(2-amino-3-nitrophenoxy)-3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-(2-amino-3-nitrophenoxy)-3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propan-2-ol is Nc1c(OC[C@@H](O)CN[C@H](Cc2ccccc2)c2ccc3c(c2)OCO3)cccc1[N+](=O)[O-].
What is the InChIKey of (2S)-1-(2-amino-3-nitrophenoxy)-3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propan-2-ol?
The InChIKey is YTKKUUXOLOBYFA-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H25N3O6/c25-24-20(27(29)30)7-4-8-22(24)31-14-18(28)13-26-19(11-16-5-2-1-3-6-16)17-9-10-21-23(12-17)33-15-32-21/h1-10,12,18-19,26,28H,11,13-15,25H2/t18-,19+/m0/s1.
What are the key properties of (2S)-1-(2-amino-3-nitrophenoxy)-3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propan-2-ol?
(2S)-1-(2-amino-3-nitrophenoxy)-3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propan-2-ol has a molecular weight of 451.48 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-amino-3-nitrophenoxy)-3-[[(1R)-1-(1,3-benzodioxol-5-yl)-2-phenylethyl]amino]propan-2-ol is sourced from PubChem (CID 67748546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).