(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol

C13H20N2O4 — CID 171267602

IUPAC(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol
SMILESCCC(C)[C@@H](O)[C@@H](N)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O4/c1-4-8(2)13(16)12(14)9-5-6-11(19-3)10(7-9)15(17)18/h5-8,12-13,16H,4,14H2,1-3H3/t8?,12-,13+/m0/s1
InChIKeyPNTDTHPZGNCFRX-LFOGUXLASA-N
MW268.31 g/mol
LogP2.01
Rot. Bonds6

About (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol

(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol (PubChem CID 171267602) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol
PubChem CID171267602
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol
SMILESCCC(C)[C@@H](O)[C@@H](N)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N2O4/c1-4-8(2)13(16)12(14)9-5-6-11(19-3)10(7-9)15(17)18/h5-8,12-13,16H,4,14H2,1-3H3/t8?,12-,13+/m0/s1
InChIKeyPNTDTHPZGNCFRX-LFOGUXLASA-N
XLogP2.01
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.01
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)pentan-2-ol;hydrochloride
CID 171267605
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol
CID 171267608
(1R)-1-(4-methoxy-3-nitrophenyl)-4-methylpentan-1-amine
CID 171202856
5-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-3-nitrobenzene-1,2-diol
CID 171261227
methyl 3-amino-4-hydroxy-4-(4-methoxy-3-nitrophenyl)butanoate
CID 82348833
(1R)-1-(4-methoxy-3-nitrophenyl)butane-1,4-diamine
CID 171202812
3,4-dihydroxy-4-(4-methoxy-3-nitrophenyl)butanamide
CID 171899886
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-2-methylbutan-1-amine
CID 171213477
1-[4-(4-methoxy-3-nitrophenoxy)phenyl]ethanol
CID 103201806
N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide
CID 7303730
1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol
CID 111119053
[acetyloxy-(4-methoxy-3-nitrophenyl)methyl] acetate
CID 824269

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol (CID 171267602) is (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol is CCC(C)[C@@H](O)[C@@H](N)c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol?
The InChIKey is PNTDTHPZGNCFRX-LFOGUXLASA-N. The full InChI is InChI=1S/C13H20N2O4/c1-4-8(2)13(16)12(14)9-5-6-11(19-3)10(7-9)15(17)18/h5-8,12-13,16H,4,14H2,1-3H3/t8?,12-,13+/m0/s1.
What are the key properties of (1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol?
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol has a molecular weight of 268.31 g/mol, XLogP of 2.01, 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)-3-methylpentan-2-ol is sourced from PubChem (CID 171267602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).