(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride

C12H19ClN2O4 — CID 171267605

IUPAC(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride
SMILESCCC[C@@H](O)[C@@H](N)c1ccc(OC)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C12H18N2O4.ClH/c1-3-4-10(15)12(13)8-5-6-11(18-2)9(7-8)14(16)17;/h5-7,10,12,15H,3-4,13H2,1-2H3;1H/t10-,12+;/m1./s1
InChIKeyKCBNFOUQLBYDAS-IYJPBCIQSA-N
MW290.75 g/mol
LogP2.19
Rot. Bonds6

About (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride

(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride (PubChem CID 171267605) has the molecular formula C12H19ClN2O4 and a molecular weight of 290.75 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride
PubChem CID171267605
Molecular FormulaC12H19ClN2O4
Molecular Weight290.75 g/mol
Exact Mass290.10
IUPAC Name(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride
SMILESCCC[C@@H](O)[C@@H](N)c1ccc(OC)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C12H18N2O4.ClH/c1-3-4-10(15)12(13)8-5-6-11(18-2)9(7-8)14(16)17;/h5-7,10,12,15H,3-4,13H2,1-2H3;1H/t10-,12+;/m1./s1
InChIKeyKCBNFOUQLBYDAS-IYJPBCIQSA-N
XLogP2.19
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 52.19
H-Bond Donors ≤ 52
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'}

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Related Compounds

(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol
CID 171267608
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol
CID 171267602
(1S,2R)-1-amino-1-(3,4-dimethoxyphenyl)pentan-2-ol;hydrochloride
CID 171162200
(1R)-1-(4-methoxy-3-nitrophenyl)-4-methylpentan-1-amine
CID 171202856
(1R)-1-(4-methoxy-3-nitrophenyl)butane-1,4-diamine
CID 171202812
3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide
CID 171899886
(1R,2S)-1-amino-1-(4-fluoro-3-methoxyphenyl)pentan-2-ol
CID 171159915
methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate
CID 82348833
(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171268512
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol
CID 171261153
methyl (3R)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171240607
methyl (3S)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247321

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride (CID 171267605) is (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride is CCC[C@@H](O)[C@@H](N)c1ccc(OC)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride?
The InChIKey is KCBNFOUQLBYDAS-IYJPBCIQSA-N. The full InChI is InChI=1S/C12H18N2O4.ClH/c1-3-4-10(15)12(13)8-5-6-11(18-2)9(7-8)14(16)17;/h5-7,10,12,15H,3-4,13H2,1-2H3;1H/t10-,12+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride has a molecular weight of 290.75 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride is sourced from PubChem (CID 171267605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).