(1R,2S)-1-amino-5-methyl-1-(2-nitrophenyl)hexan-2-ol;hydrochloride

C13H21ClN2O3 — CID 171260885

IUPAC(1R,2S)-1-amino-5-methyl-1-(2-nitrophenyl)hexan-2-ol;hydrochloride
SMILESCC(C)CC[C@H](O)[C@H](N)c1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H20N2O3.ClH/c1-9(2)7-8-12(16)13(14)10-5-3-4-6-11(10)15(17)18;/h3-6,9,12-13,16H,7-8,14H2,1-2H3;1H/t12-,13+;/m0./s1
InChIKeyWAMTYUXOYRCVAQ-JHEYCYPBSA-N
MW288.77 g/mol
LogP2.81
Rot. Bonds6

About (1R,2S)-1-amino-5-methyl-1-(2-nitrophenyl)hexan-2-ol;hydrochloride

(1R,2S)-1-amino-5-methyl-1-(2-nitrophenyl)hexan-2-ol;hydrochloride (PubChem CID 171260885) has the molecular formula C13H21ClN2O3 and a molecular weight of 288.77 g/mol. Its IUPAC name is (1R,2S)-1-amino-5-methyl-1-(2-nitrophenyl)hexan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-5-methyl-1-(2-nitrophenyl)hexan-2-ol;hydrochloride
PubChem CID171260885
Molecular FormulaC13H21ClN2O3
Molecular Weight288.77 g/mol
Exact Mass288.12
IUPAC Name(1R,2S)-1-amino-5-methyl-1-(2-nitrophenyl)hexan-2-ol;hydrochloride
SMILESCC(C)CC[C@H](O)[C@H](N)c1ccccc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H20N2O3.ClH/c1-9(2)7-8-12(16)13(14)10-5-3-4-6-11(10)15(17)18;/h3-6,9,12-13,16H,7-8,14H2,1-2H3;1H/t12-,13+;/m0./s1
InChIKeyWAMTYUXOYRCVAQ-JHEYCYPBSA-N
XLogP2.81
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 52.81
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

(1S,2S)-1-amino-1-(2-nitrophenyl)propan-2-ol
CID 55270082
(1S,2R)-1-amino-1-(5-fluoro-2-nitrophenyl)-5-methylhexan-2-ol
CID 171268403
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-nitrophenol;hydrochloride
CID 171260784
(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171271234
(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171268512
(1R,2S)-1-amino-1-(2-iodophenyl)-5-methylhexan-2-ol
CID 171264246
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol
CID 171261153
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzonitrile
CID 171261657
(1S,2R)-1-amino-1-(2-fluoro-5-nitrophenyl)-5-methylhexan-2-ol
CID 171268398
(1R,2S)-1-amino-1-(4-chloro-3-nitrophenyl)-5-methylhexan-2-ol
CID 171262865
(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol
CID 171268511
3-amino-3-(2-nitrophenyl)propan-1-ol;hydrochloride
CID 170874460

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-5-methyl-1-(2-nitrophenyl)hexan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-5-methyl-1-(2-nitrophenyl)hexan-2-ol;hydrochloride (CID 171260885) is (1R,2S)-1-amino-5-methyl-1-(2-nitrophenyl)hexan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-5-methyl-1-(2-nitrophenyl)hexan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-5-methyl-1-(2-nitrophenyl)hexan-2-ol;hydrochloride is CC(C)CC[C@H](O)[C@H](N)c1ccccc1[N+](=O)[O-].Cl.
What is the InChIKey of (1R,2S)-1-amino-5-methyl-1-(2-nitrophenyl)hexan-2-ol;hydrochloride?
The InChIKey is WAMTYUXOYRCVAQ-JHEYCYPBSA-N. The full InChI is InChI=1S/C13H20N2O3.ClH/c1-9(2)7-8-12(16)13(14)10-5-3-4-6-11(10)15(17)18;/h3-6,9,12-13,16H,7-8,14H2,1-2H3;1H/t12-,13+;/m0./s1.
What are the key properties of (1R,2S)-1-amino-5-methyl-1-(2-nitrophenyl)hexan-2-ol;hydrochloride?
(1R,2S)-1-amino-5-methyl-1-(2-nitrophenyl)hexan-2-ol;hydrochloride has a molecular weight of 288.77 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-5-methyl-1-(2-nitrophenyl)hexan-2-ol;hydrochloride is sourced from PubChem (CID 171260885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).