2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride

C13H21ClN2O4 — CID 171260784

IUPAC2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride
SMILESCC(C)CC[C@H](O)[C@H](N)c1cc([N+](=O)[O-])ccc1O.Cl
InChIInChI=1S/C13H20N2O4.ClH/c1-8(2)3-5-12(17)13(14)10-7-9(15(18)19)4-6-11(10)16;/h4,6-8,12-13,16-17H,3,5,14H2,1-2H3;1H/t12-,13+;/m0./s1
InChIKeyHQGPASXVKNHJFP-JHEYCYPBSA-N
MW304.77 g/mol
LogP2.52
Rot. Bonds6

About 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride

2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride (PubChem CID 171260784) has the molecular formula C13H21ClN2O4 and a molecular weight of 304.77 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride
PubChem CID171260784
Molecular FormulaC13H21ClN2O4
Molecular Weight304.77 g/mol
Exact Mass304.12
IUPAC Name2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride
SMILESCC(C)CC[C@H](O)[C@H](N)c1cc([N+](=O)[O-])ccc1O.Cl
InChIInChI=1S/C13H20N2O4.ClH/c1-8(2)3-5-12(17)13(14)10-7-9(15(18)19)4-6-11(10)16;/h4,6-8,12-13,16-17H,3,5,14H2,1-2H3;1H/t12-,13+;/m0./s1
InChIKeyHQGPASXVKNHJFP-JHEYCYPBSA-N
XLogP2.52
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 52.52
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'}

Analyze 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride 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

2-[(1R,2S)-1-amino-2-hydroxyhexyl]-4-nitrophenol;hydrochloride
CID 171260782
(1S,2R)-1-amino-1-(2-fluoro-5-nitrophenyl)-5-methylhexan-2-ol
CID 171268398
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-nitrophenol
CID 131546874
2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride
CID 171217252
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-fluorophenol;hydrochloride
CID 171261014
2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-6-methoxy-4-nitrophenol
CID 171271832
2-[(1S)-1-aminobutyl]-4-nitrophenol;hydrochloride
CID 171217256
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol
CID 171261153
(1R,2S)-1-amino-5-methyl-1-(2-nitrophenyl)hexan-2-ol;hydrochloride
CID 171260885
4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol
CID 171881755
2-[(1S)-1-amino-4-hydroxybutyl]-4-nitrophenol;hydrochloride
CID 171217299
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-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride?
The IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride (CID 171260784) is 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride is CC(C)CC[C@H](O)[C@H](N)c1cc([N+](=O)[O-])ccc1O.Cl.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride?
The InChIKey is HQGPASXVKNHJFP-JHEYCYPBSA-N. The full InChI is InChI=1S/C13H20N2O4.ClH/c1-8(2)3-5-12(17)13(14)10-7-9(15(18)19)4-6-11(10)16;/h4,6-8,12-13,16-17H,3,5,14H2,1-2H3;1H/t12-,13+;/m0./s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride?
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride has a molecular weight of 304.77 g/mol, XLogP of 2.52, 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-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride is sourced from PubChem (CID 171260784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).