3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol

C11H16N2O3 — CID 171226044

IUPAC3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol
SMILESCCC(C)[C@H](N)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O3/c1-3-7(2)11(12)9-6-8(14)4-5-10(9)13(15)16/h4-7,11,14H,3,12H2,1-2H3/t7?,11-/m0/s1
InChIKeyWTIUFGRHUHBWQA-QRIDDKLISA-N
MW224.26 g/mol
LogP2.35
Rot. Bonds4

About 3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol

3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol (PubChem CID 171226044) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol.

Molecular Properties

Compound Name3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol
PubChem CID171226044
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol
SMILESCCC(C)[C@H](N)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O3/c1-3-7(2)11(12)9-6-8(14)4-5-10(9)13(15)16/h4-7,11,14H,3,12H2,1-2H3/t7?,11-/m0/s1
InChIKeyWTIUFGRHUHBWQA-QRIDDKLISA-N
XLogP2.35
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride
CID 171262914
(1S)-1-(5-fluoro-2-nitrophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171225614
3-[(1R)-1-aminobutyl]-4-nitrophenol
CID 171206438
3-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-nitrophenol
CID 171268582
3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride
CID 171206473
3-[(1S)-1,2-diaminoethyl]-4-nitrophenol
CID 55264320
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine
CID 171213477
3-[(1S)-1-amino-2-methylbutyl]-4-bromophenol
CID 131009992
(2S,3S)-2-amino-N-(4-hydroxy-2-nitrophenyl)-3-methylpentanamide
CID 61155628
3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171226015
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)butan-2-ol
CID 171268543
3-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-nitrophenol;hydrochloride
CID 171262906

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol?
The IUPAC name of 3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol (CID 171226044) is 3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol.
What is the SMILES notation for 3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol?
The canonical SMILES for 3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol is CCC(C)[C@H](N)c1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol?
The InChIKey is WTIUFGRHUHBWQA-QRIDDKLISA-N. The full InChI is InChI=1S/C11H16N2O3/c1-3-7(2)11(12)9-6-8(14)4-5-10(9)13(15)16/h4-7,11,14H,3,12H2,1-2H3/t7?,11-/m0/s1.
What are the key properties of 3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol?
3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol has a molecular weight of 224.26 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol is sourced from PubChem (CID 171226044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).