4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol

C11H16N2O4 — CID 116987611

IUPAC4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol
SMILESCOc1cc(C(C)CCN)cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H16N2O4/c1-7(3-4-12)8-5-9(13(15)16)11(14)10(6-8)17-2/h5-7,14H,3-4,12H2,1-2H3
InChIKeyQHDFCWUEAYSWDI-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.76
Rot. Bonds5

About 4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol

4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol (PubChem CID 116987611) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol.

Molecular Properties

Compound Name4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol
PubChem CID116987611
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol
SMILESCOc1cc(C(C)CCN)cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H16N2O4/c1-7(3-4-12)8-5-9(13(15)16)11(14)10(6-8)17-2/h5-7,14H,3-4,12H2,1-2H3
InChIKeyQHDFCWUEAYSWDI-UHFFFAOYSA-N
XLogP1.76
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.76
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

4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171208094
4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol
CID 66518103
4-(4-aminobutan-2-yl)-2-methoxy-6-methylphenol
CID 117299254
ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171249110
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171249090
4-[(1R)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171208075
4-[(1S)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171227655
4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol
CID 171313762
ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171242381
4-[(1S)-1-aminobut-3-enyl]-2-methoxy-6-nitrophenol
CID 171227659
methyl (3R)-3-amino-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171249089
2-(4-hydroxy-3-methoxy-5-nitrophenyl)butanenitrile
CID 116987688

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol?
The IUPAC name of 4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol (CID 116987611) is 4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol.
What is the SMILES notation for 4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol?
The canonical SMILES for 4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol is COc1cc(C(C)CCN)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol?
The InChIKey is QHDFCWUEAYSWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-7(3-4-12)8-5-9(13(15)16)11(14)10(6-8)17-2/h5-7,14H,3-4,12H2,1-2H3.
What are the key properties of 4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol?
4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol has a molecular weight of 240.26 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol is sourced from PubChem (CID 116987611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).