tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-nitrophenoxy)propyl]azanium

C14H23N2O4+ — CID 7377792

IUPACtert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-nitrophenoxy)propyl]azanium
SMILESCc1ccc([N+](=O)[O-])c(OC[C@H](O)C[NH2+]C(C)(C)C)c1
InChIInChI=1S/C14H22N2O4/c1-10-5-6-12(16(18)19)13(7-10)20-9-11(17)8-15-14(2,3)4/h5-7,11,15,17H,8-9H2,1-4H3/p+1/t11-/m1/s1
InChIKeyAZNIRKSODOTVDW-LLVKDONJSA-O
MW283.35 g/mol
LogP1.00
Rot. Bonds6

About tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-nitrophenoxy)propyl]azanium

tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-nitrophenoxy)propyl]azanium (PubChem CID 7377792) has the molecular formula C14H23N2O4+ and a molecular weight of 283.35 g/mol. Its IUPAC name is tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-nitrophenoxy)propyl]azanium.

Molecular Properties

Compound Nametert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-nitrophenoxy)propyl]azanium
PubChem CID7377792
Molecular FormulaC14H23N2O4+
Molecular Weight283.35 g/mol
Exact Mass283.17
IUPAC Nametert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-nitrophenoxy)propyl]azanium
SMILESCc1ccc([N+](=O)[O-])c(OC[C@H](O)C[NH2+]C(C)(C)C)c1
InChIInChI=1S/C14H22N2O4/c1-10-5-6-12(16(18)19)13(7-10)20-9-11(17)8-15-14(2,3)4/h5-7,11,15,17H,8-9H2,1-4H3/p+1/t11-/m1/s1
InChIKeyAZNIRKSODOTVDW-LLVKDONJSA-O
XLogP1.00
TPSA89.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.00
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

1-amino-3-(5-methyl-2-nitrophenoxy)propan-2-ol
CID 24701939
tert-butyl-[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]azanium chloride
CID 2830249
1-[(2-fluorophenyl)methoxy]-3-(5-methyl-2-nitrophenoxy)propan-2-ol
CID 109415518
4-methyl-2-(3-methylbutoxy)-1-nitrobenzene
CID 66999028
tert-butyl-[(2R)-3-(2,3-dimethylphenoxy)-2-hydroxypropyl]azanium
CID 25271750
2-(5-methyl-2-nitrophenoxy)ethyl acetate
CID 10082949
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-methyl-2-nitrobenzene
CID 65016473
3-(5-methyl-2-nitrophenoxy)butan-2-one
CID 60652373
4-methyl-1-nitro-2-[(2-nitrophenyl)methoxy]benzene
CID 41459081
1-(5-methyl-2-nitrophenoxy)cyclopentan-1-ol
CID 67786788
tert-butyl carbamate;3-(5-methyl-2-nitrophenoxy)propanoic acid
CID 144684493
N'-hydroxy-2,2-dimethyl-5-(5-methyl-2-nitrophenoxy)pentanimidamide
CID 77063452

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-nitrophenoxy)propyl]azanium?
The IUPAC name of tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-nitrophenoxy)propyl]azanium (CID 7377792) is tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-nitrophenoxy)propyl]azanium.
What is the SMILES notation for tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-nitrophenoxy)propyl]azanium?
The canonical SMILES for tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-nitrophenoxy)propyl]azanium is Cc1ccc([N+](=O)[O-])c(OC[C@H](O)C[NH2+]C(C)(C)C)c1.
What is the InChIKey of tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-nitrophenoxy)propyl]azanium?
The InChIKey is AZNIRKSODOTVDW-LLVKDONJSA-O. The full InChI is InChI=1S/C14H22N2O4/c1-10-5-6-12(16(18)19)13(7-10)20-9-11(17)8-15-14(2,3)4/h5-7,11,15,17H,8-9H2,1-4H3/p+1/t11-/m1/s1.
What are the key properties of tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-nitrophenoxy)propyl]azanium?
tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-nitrophenoxy)propyl]azanium has a molecular weight of 283.35 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-2-hydroxy-3-(5-methyl-2-nitrophenoxy)propyl]azanium is sourced from PubChem (CID 7377792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).