2-hydroxyethyl-[4-(4-nitrophenoxy)butyl]azanium

C12H19N2O4+ — CID 2249712

IUPAC2-hydroxyethyl-[4-(4-nitrophenoxy)butyl]azanium
SMILESO=[N+]([O-])c1ccc(OCCCC[NH2+]CCO)cc1
InChIInChI=1S/C12H18N2O4/c15-9-8-13-7-1-2-10-18-12-5-3-11(4-6-12)14(16)17/h3-6,13,15H,1-2,7-10H2/p+1
InChIKeyGCCFLMCOKKMAJW-UHFFFAOYSA-O
MW255.29 g/mol
LogP0.31
Rot. Bonds9

About 2-hydroxyethyl-[4-(4-nitrophenoxy)butyl]azanium

2-hydroxyethyl-[4-(4-nitrophenoxy)butyl]azanium (PubChem CID 2249712) has the molecular formula C12H19N2O4+ and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-hydroxyethyl-[4-(4-nitrophenoxy)butyl]azanium.

Molecular Properties

Compound Name2-hydroxyethyl-[4-(4-nitrophenoxy)butyl]azanium
PubChem CID2249712
Molecular FormulaC12H19N2O4+
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name2-hydroxyethyl-[4-(4-nitrophenoxy)butyl]azanium
SMILESO=[N+]([O-])c1ccc(OCCCC[NH2+]CCO)cc1
InChIInChI=1S/C12H18N2O4/c15-9-8-13-7-1-2-10-18-12-5-3-11(4-6-12)14(16)17/h3-6,13,15H,1-2,7-10H2/p+1
InChIKeyGCCFLMCOKKMAJW-UHFFFAOYSA-O
XLogP0.31
TPSA89.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-(4-bromophenoxy)butyl-(2-hydroxyethyl)azanium
CID 2250535
2-[2-[2-[2-[3-(4-nitrophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 22975886
2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 14691830
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669
2-hydroxyethyl-[6-(2-nitrophenoxy)hexyl]azanium
CID 2249773
1-nitro-4-octadecoxybenzene
CID 4258205
1-(3-iodopropoxy)-4-nitrobenzene
CID 15675890
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
(4-nitrophenyl)-[4-[8-[4-[(4-nitrophenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 102425996
3-(4-nitrophenoxy)propanoate
CID 6993075
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
3-(4-nitrophenoxy)propane-1-sulfonic acid
CID 3017110

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[4-(4-nitrophenoxy)butyl]azanium?
The IUPAC name of 2-hydroxyethyl-[4-(4-nitrophenoxy)butyl]azanium (CID 2249712) is 2-hydroxyethyl-[4-(4-nitrophenoxy)butyl]azanium.
What is the SMILES notation for 2-hydroxyethyl-[4-(4-nitrophenoxy)butyl]azanium?
The canonical SMILES for 2-hydroxyethyl-[4-(4-nitrophenoxy)butyl]azanium is O=[N+]([O-])c1ccc(OCCCC[NH2+]CCO)cc1.
What is the InChIKey of 2-hydroxyethyl-[4-(4-nitrophenoxy)butyl]azanium?
The InChIKey is GCCFLMCOKKMAJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18N2O4/c15-9-8-13-7-1-2-10-18-12-5-3-11(4-6-12)14(16)17/h3-6,13,15H,1-2,7-10H2/p+1.
What are the key properties of 2-hydroxyethyl-[4-(4-nitrophenoxy)butyl]azanium?
2-hydroxyethyl-[4-(4-nitrophenoxy)butyl]azanium has a molecular weight of 255.29 g/mol, XLogP of 0.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[4-(4-nitrophenoxy)butyl]azanium is sourced from PubChem (CID 2249712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).