2-[(5-bromo-3-nitro-2-pyridinyl)amino]-1-(3-methylphenyl)ethanol

C14H14BrN3O3 — CID 133375916

IUPAC2-[(5-bromo-3-nitro-2-pyridinyl)amino]-1-(3-methylphenyl)ethanol
SMILESCc1cccc(C(O)CNc2ncc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H14BrN3O3/c1-9-3-2-4-10(5-9)13(19)8-17-14-12(18(20)21)6-11(15)7-16-14/h2-7,13,19H,8H2,1H3,(H,16,17)
InChIKeyGDVCKEYGMHIZOB-UHFFFAOYSA-N
MW352.19 g/mol
LogP3.21
Rot. Bonds5

About 2-[(5-bromo-3-nitro-2-pyridinyl)amino]-1-(3-methylphenyl)ethanol

2-[(5-bromo-3-nitro-2-pyridinyl)amino]-1-(3-methylphenyl)ethanol (PubChem CID 133375916) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 2-[(5-bromo-3-nitro-2-pyridinyl)amino]-1-(3-methylphenyl)ethanol.

Molecular Properties

Compound Name2-[(5-bromo-3-nitro-2-pyridinyl)amino]-1-(3-methylphenyl)ethanol
PubChem CID133375916
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name2-[(5-bromo-3-nitro-2-pyridinyl)amino]-1-(3-methylphenyl)ethanol
SMILESCc1cccc(C(O)CNc2ncc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H14BrN3O3/c1-9-3-2-4-10(5-9)13(19)8-17-14-12(18(20)21)6-11(15)7-16-14/h2-7,13,19H,8H2,1H3,(H,16,17)
InChIKeyGDVCKEYGMHIZOB-UHFFFAOYSA-N
XLogP3.21
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 53.21
H-Bond Donors ≤ 52
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

5-bromo-N-[(3-methylphenyl)methyl]-3-nitropyridin-2-amine
CID 24903272
N-(5-bromo-3-nitro-2-pyridinyl)-N',2-dimethylpropane-1,3-diamine
CID 113282676
5-bromo-2-chloro-3-nitropyridine;1-[(5-bromo-3-nitro-2-pyridinyl)amino]propan-2-ol
CID 162205567
2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]phenol
CID 115698431
5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine
CID 94190114
3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid
CID 61229415
1-(3-methylphenyl)-2-[2-nitro-4-(trifluoromethylsulfonyl)anilino]ethanol
CID 133375930
5-chloro-6-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]pyridine-3-carboxamide
CID 133375865
2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133375847
4-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 133375929
4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 80539678
2-[(3-bromo-5-methyl-2-pyridinyl)amino]-1-phenylethanol
CID 105366704

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-nitro-2-pyridinyl)amino]-1-(3-methylphenyl)ethanol?
The IUPAC name of 2-[(5-bromo-3-nitro-2-pyridinyl)amino]-1-(3-methylphenyl)ethanol (CID 133375916) is 2-[(5-bromo-3-nitro-2-pyridinyl)amino]-1-(3-methylphenyl)ethanol.
What is the SMILES notation for 2-[(5-bromo-3-nitro-2-pyridinyl)amino]-1-(3-methylphenyl)ethanol?
The canonical SMILES for 2-[(5-bromo-3-nitro-2-pyridinyl)amino]-1-(3-methylphenyl)ethanol is Cc1cccc(C(O)CNc2ncc(Br)cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-[(5-bromo-3-nitro-2-pyridinyl)amino]-1-(3-methylphenyl)ethanol?
The InChIKey is GDVCKEYGMHIZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-9-3-2-4-10(5-9)13(19)8-17-14-12(18(20)21)6-11(15)7-16-14/h2-7,13,19H,8H2,1H3,(H,16,17).
What are the key properties of 2-[(5-bromo-3-nitro-2-pyridinyl)amino]-1-(3-methylphenyl)ethanol?
2-[(5-bromo-3-nitro-2-pyridinyl)amino]-1-(3-methylphenyl)ethanol has a molecular weight of 352.19 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-nitro-2-pyridinyl)amino]-1-(3-methylphenyl)ethanol is sourced from PubChem (CID 133375916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).