[(2R)-butan-2-yl]-[2-(4-nitrophenoxy)ethyl]azanium

C12H19N2O3+ — CID 2182560

IUPAC[(2R)-butan-2-yl]-[2-(4-nitrophenoxy)ethyl]azanium
SMILESCC[C@@H](C)[NH2+]CCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O3/c1-3-10(2)13-8-9-17-12-6-4-11(5-7-12)14(15)16/h4-7,10,13H,3,8-9H2,1-2H3/p+1/t10-/m1/s1
InChIKeyGEIDTAPRRNMISM-SNVBAGLBSA-O
MW239.29 g/mol
LogP1.34
Rot. Bonds7

About [(2R)-butan-2-yl]-[2-(4-nitrophenoxy)ethyl]azanium

[(2R)-butan-2-yl]-[2-(4-nitrophenoxy)ethyl]azanium (PubChem CID 2182560) has the molecular formula C12H19N2O3+ and a molecular weight of 239.29 g/mol. Its IUPAC name is [(2R)-butan-2-yl]-[2-(4-nitrophenoxy)ethyl]azanium.

Molecular Properties

Compound Name[(2R)-butan-2-yl]-[2-(4-nitrophenoxy)ethyl]azanium
PubChem CID2182560
Molecular FormulaC12H19N2O3+
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Name[(2R)-butan-2-yl]-[2-(4-nitrophenoxy)ethyl]azanium
SMILESCC[C@@H](C)[NH2+]CCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O3/c1-3-10(2)13-8-9-17-12-6-4-11(5-7-12)14(15)16/h4-7,10,13H,3,8-9H2,1-2H3/p+1/t10-/m1/s1
InChIKeyGEIDTAPRRNMISM-SNVBAGLBSA-O
XLogP1.34
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-3-amine
CID 61469674
(2R)-N-[2-(4-nitrophenoxy)ethyl]butan-2-amine
CID 2182561
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine
CID 62692225
1-nitro-4-octadecoxybenzene
CID 4258205
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
N-butan-2-yl-N-methyl-2-(4-nitrophenoxy)acetamide
CID 75872502
trimethoxy-[3-(4-nitrophenoxy)propyl]silane
CID 70700788
(2S,4S)-2-ethyl-4-methyl-6-(4-nitrophenoxy)hexan-1-amine
CID 151939867
propan-2-yl 6-(4-nitrophenoxy)-2-oxohexanoate
CID 18370961
1-nitro-4-[2-(1-phenylpropoxy)ethoxy]benzene
CID 67651624
1-(iodomethoxy)-4-nitrobenzene
CID 70647757

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl]-[2-(4-nitrophenoxy)ethyl]azanium?
The IUPAC name of [(2R)-butan-2-yl]-[2-(4-nitrophenoxy)ethyl]azanium (CID 2182560) is [(2R)-butan-2-yl]-[2-(4-nitrophenoxy)ethyl]azanium.
What is the SMILES notation for [(2R)-butan-2-yl]-[2-(4-nitrophenoxy)ethyl]azanium?
The canonical SMILES for [(2R)-butan-2-yl]-[2-(4-nitrophenoxy)ethyl]azanium is CC[C@@H](C)[NH2+]CCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R)-butan-2-yl]-[2-(4-nitrophenoxy)ethyl]azanium?
The InChIKey is GEIDTAPRRNMISM-SNVBAGLBSA-O. The full InChI is InChI=1S/C12H18N2O3/c1-3-10(2)13-8-9-17-12-6-4-11(5-7-12)14(15)16/h4-7,10,13H,3,8-9H2,1-2H3/p+1/t10-/m1/s1.
What are the key properties of [(2R)-butan-2-yl]-[2-(4-nitrophenoxy)ethyl]azanium?
[(2R)-butan-2-yl]-[2-(4-nitrophenoxy)ethyl]azanium has a molecular weight of 239.29 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl]-[2-(4-nitrophenoxy)ethyl]azanium is sourced from PubChem (CID 2182560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).