(2S)-1-(2,6-dimethylphenoxy)-3-[(5-nitro-2-pyridinyl)amino]propan-2-ol

C16H19N3O4 — CID 52539957

IUPAC(2S)-1-(2,6-dimethylphenoxy)-3-[(5-nitro-2-pyridinyl)amino]propan-2-ol
SMILESCc1cccc(C)c1OC[C@@H](O)CNc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C16H19N3O4/c1-11-4-3-5-12(2)16(11)23-10-14(20)9-18-15-7-6-13(8-17-15)19(21)22/h3-8,14,20H,9-10H2,1-2H3,(H,17,18)/t14-/m0/s1
InChIKeyBJIYOVFICFBUIP-AWEZNQCLSA-N
MW317.35 g/mol
LogP2.46
Rot. Bonds7

About (2S)-1-(2,6-dimethylphenoxy)-3-[(5-nitro-2-pyridinyl)amino]propan-2-ol

(2S)-1-(2,6-dimethylphenoxy)-3-[(5-nitro-2-pyridinyl)amino]propan-2-ol (PubChem CID 52539957) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is (2S)-1-(2,6-dimethylphenoxy)-3-[(5-nitro-2-pyridinyl)amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,6-dimethylphenoxy)-3-[(5-nitro-2-pyridinyl)amino]propan-2-ol
PubChem CID52539957
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name(2S)-1-(2,6-dimethylphenoxy)-3-[(5-nitro-2-pyridinyl)amino]propan-2-ol
SMILESCc1cccc(C)c1OC[C@@H](O)CNc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C16H19N3O4/c1-11-4-3-5-12(2)16(11)23-10-14(20)9-18-15-7-6-13(8-17-15)19(21)22/h3-8,14,20H,9-10H2,1-2H3,(H,17,18)/t14-/m0/s1
InChIKeyBJIYOVFICFBUIP-AWEZNQCLSA-N
XLogP2.46
TPSA97.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-anilino-3-(2,6-dimethylphenoxy)propan-2-ol
CID 60903981
N,2-dimethyl-N'-(5-nitro-2-pyridinyl)propane-1,3-diamine
CID 115303127
N-[1-(2,6-dimethylphenoxy)propan-2-yl]-2-(4-nitrophenyl)propan-1-amine
CID 57064426
N'-(5-nitro-2-pyridinyl)-1-phenylethane-1,2-diamine
CID 63120270
N-(2,2-dimethylpropyl)-5-nitropyridin-2-amine
CID 59380857
1-(2,6-dimethylphenoxy)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79352285
2-(2,6-dimethylphenoxy)-5-nitropyridine
CID 12675956
2-[(5-nitro-2-pyridinyl)amino]acetic acid
CID 3798682
N-methyl-2-[(5-nitro-2-pyridinyl)amino]acetamide
CID 16960192
1-(2,6-dimethylphenoxy)-3-(2-methylbutylamino)propan-2-ol
CID 62692017
(2R)-2-N-(3-methoxyphenyl)-3,3-dimethyl-1-N-(5-nitro-2-pyridinyl)butane-1,2-diamine
CID 99786033
1-(2,6-dimethylphenoxy)-3-[(1-methylcyclobutyl)methylamino]propan-2-ol
CID 106813078

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,6-dimethylphenoxy)-3-[(5-nitro-2-pyridinyl)amino]propan-2-ol?
The IUPAC name of (2S)-1-(2,6-dimethylphenoxy)-3-[(5-nitro-2-pyridinyl)amino]propan-2-ol (CID 52539957) is (2S)-1-(2,6-dimethylphenoxy)-3-[(5-nitro-2-pyridinyl)amino]propan-2-ol.
What is the SMILES notation for (2S)-1-(2,6-dimethylphenoxy)-3-[(5-nitro-2-pyridinyl)amino]propan-2-ol?
The canonical SMILES for (2S)-1-(2,6-dimethylphenoxy)-3-[(5-nitro-2-pyridinyl)amino]propan-2-ol is Cc1cccc(C)c1OC[C@@H](O)CNc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of (2S)-1-(2,6-dimethylphenoxy)-3-[(5-nitro-2-pyridinyl)amino]propan-2-ol?
The InChIKey is BJIYOVFICFBUIP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-11-4-3-5-12(2)16(11)23-10-14(20)9-18-15-7-6-13(8-17-15)19(21)22/h3-8,14,20H,9-10H2,1-2H3,(H,17,18)/t14-/m0/s1.
What are the key properties of (2S)-1-(2,6-dimethylphenoxy)-3-[(5-nitro-2-pyridinyl)amino]propan-2-ol?
(2S)-1-(2,6-dimethylphenoxy)-3-[(5-nitro-2-pyridinyl)amino]propan-2-ol has a molecular weight of 317.35 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,6-dimethylphenoxy)-3-[(5-nitro-2-pyridinyl)amino]propan-2-ol is sourced from PubChem (CID 52539957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).