1-(3,5-dimethoxyphenyl)-2-[(3-nitro-2-pyridinyl)amino]ethanol

C15H17N3O5 — CID 133307479

IUPAC1-(3,5-dimethoxyphenyl)-2-[(3-nitro-2-pyridinyl)amino]ethanol
SMILESCOc1cc(OC)cc(C(O)CNc2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O5/c1-22-11-6-10(7-12(8-11)23-2)14(19)9-17-15-13(18(20)21)4-3-5-16-15/h3-8,14,19H,9H2,1-2H3,(H,16,17)
InChIKeySSJMKTNTXXKPRX-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.15
Rot. Bonds7

About 1-(3,5-dimethoxyphenyl)-2-[(3-nitro-2-pyridinyl)amino]ethanol

1-(3,5-dimethoxyphenyl)-2-[(3-nitro-2-pyridinyl)amino]ethanol (PubChem CID 133307479) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-2-[(3-nitro-2-pyridinyl)amino]ethanol.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-2-[(3-nitro-2-pyridinyl)amino]ethanol
PubChem CID133307479
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name1-(3,5-dimethoxyphenyl)-2-[(3-nitro-2-pyridinyl)amino]ethanol
SMILESCOc1cc(OC)cc(C(O)CNc2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O5/c1-22-11-6-10(7-12(8-11)23-2)14(19)9-17-15-13(18(20)21)4-3-5-16-15/h3-8,14,19H,9H2,1-2H3,(H,16,17)
InChIKeySSJMKTNTXXKPRX-UHFFFAOYSA-N
XLogP2.15
TPSA106.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.15
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'}

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Related Compounds

4-[1-hydroxy-2-[(3-nitro-2-pyridinyl)amino]ethyl]phenol
CID 11608792
1-(1-methylpyrazol-4-yl)-2-[(3-nitro-2-pyridinyl)amino]ethanol
CID 133323532
N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride
CID 163342723
N-[(3-fluoro-5-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 122158489
2-methyl-3-[(3-nitro-2-pyridinyl)amino]propanoic acid
CID 62675905
1-(4-fluorophenoxy)-3-[(3-nitro-2-pyridinyl)amino]propan-2-ol
CID 47072410
3-[(3-nitro-2-pyridinyl)amino]-2-phenylpropanoic acid
CID 13214598
N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 9113380
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 9113383
N-(2-methyl-3-methylsulfanylpropyl)-3-nitropyridin-2-amine
CID 63966801
N,N-dimethyl-2-[(3-nitro-2-pyridinyl)amino]acetamide
CID 9339733
N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61168630

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-2-[(3-nitro-2-pyridinyl)amino]ethanol?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-2-[(3-nitro-2-pyridinyl)amino]ethanol (CID 133307479) is 1-(3,5-dimethoxyphenyl)-2-[(3-nitro-2-pyridinyl)amino]ethanol.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-2-[(3-nitro-2-pyridinyl)amino]ethanol?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-2-[(3-nitro-2-pyridinyl)amino]ethanol is COc1cc(OC)cc(C(O)CNc2ncccc2[N+](=O)[O-])c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-2-[(3-nitro-2-pyridinyl)amino]ethanol?
The InChIKey is SSJMKTNTXXKPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-22-11-6-10(7-12(8-11)23-2)14(19)9-17-15-13(18(20)21)4-3-5-16-15/h3-8,14,19H,9H2,1-2H3,(H,16,17).
What are the key properties of 1-(3,5-dimethoxyphenyl)-2-[(3-nitro-2-pyridinyl)amino]ethanol?
1-(3,5-dimethoxyphenyl)-2-[(3-nitro-2-pyridinyl)amino]ethanol has a molecular weight of 319.32 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-2-[(3-nitro-2-pyridinyl)amino]ethanol is sourced from PubChem (CID 133307479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).