2-[(2-bromo-3-methylbutyl)amino]-4-nitrophenol

C11H15BrN2O3 — CID 69262864

IUPAC2-[(2-bromo-3-methylbutyl)amino]-4-nitrophenol
SMILESCC(C)C(Br)CNc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H15BrN2O3/c1-7(2)9(12)6-13-10-5-8(14(16)17)3-4-11(10)15/h3-5,7,9,13,15H,6H2,1-2H3
InChIKeyDCDGMDGYAZBLEK-UHFFFAOYSA-N
MW303.16 g/mol
LogP3.13
Rot. Bonds5

About 2-[(2-bromo-3-methylbutyl)amino]-4-nitrophenol

2-[(2-bromo-3-methylbutyl)amino]-4-nitrophenol (PubChem CID 69262864) has the molecular formula C11H15BrN2O3 and a molecular weight of 303.16 g/mol. Its IUPAC name is 2-[(2-bromo-3-methylbutyl)amino]-4-nitrophenol.

Molecular Properties

Compound Name2-[(2-bromo-3-methylbutyl)amino]-4-nitrophenol
PubChem CID69262864
Molecular FormulaC11H15BrN2O3
Molecular Weight303.16 g/mol
Exact Mass302.03
IUPAC Name2-[(2-bromo-3-methylbutyl)amino]-4-nitrophenol
SMILESCC(C)C(Br)CNc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H15BrN2O3/c1-7(2)9(12)6-13-10-5-8(14(16)17)3-4-11(10)15/h3-5,7,9,13,15H,6H2,1-2H3
InChIKeyDCDGMDGYAZBLEK-UHFFFAOYSA-N
XLogP3.13
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

2-bromo-N-(2-hydroxy-5-nitrophenyl)-3-methylbutanamide
CID 52988833
2-bromo-N-(2-hydroxy-5-nitrophenyl)butanamide
CID 56766376
2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline
CID 64598369
2-bromo-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 4089912
2-chloro-5-nitro-N-(2,3,3-trimethylbutyl)aniline
CID 114270475
2-methylpropyl N-(2-hydroxy-5-nitrophenyl)carbamate
CID 56689131
4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid
CID 83144511
2-[(2-hydroxyanilino)methyl]-4-nitrophenol
CID 83321921
3-amino-N-(2-hydroxy-5-nitrophenyl)-2,2,3-trimethylbutanamide
CID 107744863
2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol
CID 96908587
2-methoxy-N-(2-methylpropyl)-5-nitroaniline
CID 43717753
2-(2,3-dimethylbutylamino)-5-nitrobenzoic acid
CID 64597325

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-3-methylbutyl)amino]-4-nitrophenol?
The IUPAC name of 2-[(2-bromo-3-methylbutyl)amino]-4-nitrophenol (CID 69262864) is 2-[(2-bromo-3-methylbutyl)amino]-4-nitrophenol.
What is the SMILES notation for 2-[(2-bromo-3-methylbutyl)amino]-4-nitrophenol?
The canonical SMILES for 2-[(2-bromo-3-methylbutyl)amino]-4-nitrophenol is CC(C)C(Br)CNc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-[(2-bromo-3-methylbutyl)amino]-4-nitrophenol?
The InChIKey is DCDGMDGYAZBLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3/c1-7(2)9(12)6-13-10-5-8(14(16)17)3-4-11(10)15/h3-5,7,9,13,15H,6H2,1-2H3.
What are the key properties of 2-[(2-bromo-3-methylbutyl)amino]-4-nitrophenol?
2-[(2-bromo-3-methylbutyl)amino]-4-nitrophenol has a molecular weight of 303.16 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-3-methylbutyl)amino]-4-nitrophenol is sourced from PubChem (CID 69262864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).