3-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-nitrophenol

C12H18N2O4 — CID 171268582

IUPAC3-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-nitrophenol
SMILESCC(C)(C)[C@@H](O)[C@@H](N)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-12(2,3)11(16)10(13)8-6-7(15)4-5-9(8)14(17)18/h4-6,10-11,15-16H,13H2,1-3H3/t10-,11-/m0/s1
InChIKeyTUTWNNPTOOWKLD-QWRGUYRKSA-N
MW254.29 g/mol
LogP1.71
Rot. Bonds3

About 3-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-nitrophenol

3-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-nitrophenol (PubChem CID 171268582) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-nitrophenol.

Molecular Properties

Compound Name3-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-nitrophenol
PubChem CID171268582
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name3-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-nitrophenol
SMILESCC(C)(C)[C@@H](O)[C@@H](N)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-12(2,3)11(16)10(13)8-6-7(15)4-5-9(8)14(17)18/h4-6,10-11,15-16H,13H2,1-3H3/t10-,11-/m0/s1
InChIKeyTUTWNNPTOOWKLD-QWRGUYRKSA-N
XLogP1.71
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.71
H-Bond Donors ≤ 53
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'}

Analyze 3-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-nitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1S)-1-amino-2-methylbutyl]-4-nitrophenol
CID 171226044
3-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-nitrophenol;hydrochloride
CID 171262914
2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-bromo-6-nitrophenol;hydrochloride
CID 171271168
3-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4-nitrophenol;hydrochloride
CID 171262906
3-[(1S)-1,2-diaminoethyl]-4-nitrophenol
CID 55264320
3-[(1R)-1-aminobutyl]-4-nitrophenol
CID 171206438
3-[(1R)-1-amino-4-methylpentyl]-4-nitrophenol;hydrochloride
CID 171206473
3-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-4-nitrophenol;hydrochloride
CID 171248510
4-[2-(4-hydroxy-2-nitrophenyl)propan-2-yl]-3-nitrophenol
CID 3092239
3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171226015
3-[(R)-amino(cyclobutyl)methyl]-4-nitrophenol;hydrochloride
CID 171206456
4-(1-hydroxyethyl)-3-nitrophenol
CID 143117945

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-nitrophenol?
The IUPAC name of 3-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-nitrophenol (CID 171268582) is 3-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-nitrophenol.
What is the SMILES notation for 3-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-nitrophenol?
The canonical SMILES for 3-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-nitrophenol is CC(C)(C)[C@@H](O)[C@@H](N)c1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-nitrophenol?
The InChIKey is TUTWNNPTOOWKLD-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-12(2,3)11(16)10(13)8-6-7(15)4-5-9(8)14(17)18/h4-6,10-11,15-16H,13H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of 3-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-nitrophenol?
3-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-nitrophenol has a molecular weight of 254.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-4-nitrophenol is sourced from PubChem (CID 171268582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).