2-[(1R,2S)-1-amino-2-hydroxyhexyl]-4-nitrophenol;hydrochloride

C12H19ClN2O4 — CID 171260782

IUPAC2-[(1R,2S)-1-amino-2-hydroxyhexyl]-4-nitrophenol;hydrochloride
SMILESCCCC[C@H](O)[C@H](N)c1cc([N+](=O)[O-])ccc1O.Cl
InChIInChI=1S/C12H18N2O4.ClH/c1-2-3-4-11(16)12(13)9-7-8(14(17)18)5-6-10(9)15;/h5-7,11-12,15-16H,2-4,13H2,1H3;1H/t11-,12+;/m0./s1
InChIKeyADPHMAWOUPDZPQ-ZVWHLABXSA-N
MW290.75 g/mol
LogP2.27
Rot. Bonds6

About 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-4-nitrophenol;hydrochloride

2-[(1R,2S)-1-amino-2-hydroxyhexyl]-4-nitrophenol;hydrochloride (PubChem CID 171260782) has the molecular formula C12H19ClN2O4 and a molecular weight of 290.75 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-4-nitrophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-hydroxyhexyl]-4-nitrophenol;hydrochloride
PubChem CID171260782
Molecular FormulaC12H19ClN2O4
Molecular Weight290.75 g/mol
Exact Mass290.10
IUPAC Name2-[(1R,2S)-1-amino-2-hydroxyhexyl]-4-nitrophenol;hydrochloride
SMILESCCCC[C@H](O)[C@H](N)c1cc([N+](=O)[O-])ccc1O.Cl
InChIInChI=1S/C12H18N2O4.ClH/c1-2-3-4-11(16)12(13)9-7-8(14(17)18)5-6-10(9)15;/h5-7,11-12,15-16H,2-4,13H2,1H3;1H/t11-,12+;/m0./s1
InChIKeyADPHMAWOUPDZPQ-ZVWHLABXSA-N
XLogP2.27
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride
CID 171260784
2-[(1S)-1-aminobutyl]-4-nitrophenol;hydrochloride
CID 171217256
2-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,4-diol
CID 171261389
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromo-4-nitrophenol
CID 171270660
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-nitrophenol
CID 131546874
2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride
CID 171217252
2-[(1S)-1-amino-4-hydroxybutyl]-4-nitrophenol;hydrochloride
CID 171217299
2-[(1S)-1,5-diaminopentyl]-4-nitrophenol;hydrochloride
CID 171217251
2-[(1R)-1-amino-4-hydroxybutyl]-4-nitrophenol
CID 165349921
2-[1-bromo-2-(dimethylamino)hexyl]-4-nitrophenol
CID 57478243
4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol
CID 171881755
2-[(1S)-1-amino-3,3-difluoropropyl]-4-nitrophenol
CID 171312782

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-4-nitrophenol;hydrochloride?
The IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-4-nitrophenol;hydrochloride (CID 171260782) is 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-4-nitrophenol;hydrochloride.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-4-nitrophenol;hydrochloride?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-4-nitrophenol;hydrochloride is CCCC[C@H](O)[C@H](N)c1cc([N+](=O)[O-])ccc1O.Cl.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-4-nitrophenol;hydrochloride?
The InChIKey is ADPHMAWOUPDZPQ-ZVWHLABXSA-N. The full InChI is InChI=1S/C12H18N2O4.ClH/c1-2-3-4-11(16)12(13)9-7-8(14(17)18)5-6-10(9)15;/h5-7,11-12,15-16H,2-4,13H2,1H3;1H/t11-,12+;/m0./s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-4-nitrophenol;hydrochloride?
2-[(1R,2S)-1-amino-2-hydroxyhexyl]-4-nitrophenol;hydrochloride has a molecular weight of 290.75 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-amino-2-hydroxyhexyl]-4-nitrophenol;hydrochloride is sourced from PubChem (CID 171260782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).