bis(2-hydroxyethyl)-[(4-methoxy-2-nitrophenyl)methyl]-methylazanium chloride

C13H21ClN2O5 — CID 10758094

IUPACbis(2-hydroxyethyl)-[(4-methoxy-2-nitrophenyl)methyl]-methylazanium chloride
SMILESCOc1ccc(C[N+](C)(CCO)CCO)c([N+](=O)[O-])c1.[Cl-]
InChIInChI=1S/C13H21N2O5.ClH/c1-15(5-7-16,6-8-17)10-11-3-4-12(20-2)9-13(11)14(18)19;/h3-4,9,16-17H,5-8,10H2,1-2H3;1H/q+1;/p-1
InChIKeyNTXIQZAHKUONBQ-UHFFFAOYSA-M
MW320.77 g/mol
LogP-2.46
Rot. Bonds8

About bis(2-hydroxyethyl)-[(4-methoxy-2-nitrophenyl)methyl]-methylazanium chloride

bis(2-hydroxyethyl)-[(4-methoxy-2-nitrophenyl)methyl]-methylazanium chloride (PubChem CID 10758094) has the molecular formula C13H21ClN2O5 and a molecular weight of 320.77 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-[(4-methoxy-2-nitrophenyl)methyl]-methylazanium chloride.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-[(4-methoxy-2-nitrophenyl)methyl]-methylazanium chloride
PubChem CID10758094
Molecular FormulaC13H21ClN2O5
Molecular Weight320.77 g/mol
Exact Mass320.11
IUPAC Namebis(2-hydroxyethyl)-[(4-methoxy-2-nitrophenyl)methyl]-methylazanium chloride
SMILESCOc1ccc(C[N+](C)(CCO)CCO)c([N+](=O)[O-])c1.[Cl-]
InChIInChI=1S/C13H21N2O5.ClH/c1-15(5-7-16,6-8-17)10-11-3-4-12(20-2)9-13(11)14(18)19;/h3-4,9,16-17H,5-8,10H2,1-2H3;1H/q+1;/p-1
InChIKeyNTXIQZAHKUONBQ-UHFFFAOYSA-M
XLogP-2.46
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 5-2.46
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-1-(methoxymethyl)-2-nitrobenzene
CID 10584070
2-(4-methoxy-2-nitrophenyl)acetonitrile
CID 11183126
bis(2-hydroxyethyl)-methyl-[(5-nitronaphthalen-1-yl)methyl]azanium
CID 10545154
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
2-chloro-3-(4-methoxy-2-nitrophenyl)propanamide
CID 104513136
(4-methoxy-2-nitrophenyl)methoxymethanesulfinic acid
CID 177226726
methyl 2-chloro-3-(4-methoxy-2-nitrophenyl)propanoate
CID 83194461
4-(4-methoxy-2-nitrophenyl)but-3-en-1-ol
CID 170477231
1-(4-methoxy-2-nitrophenyl)butane-1,2,4-triol
CID 171873010
2-methylprop-2-enyl 4-methoxy-2-nitrobenzoate
CID 125486354
1-(2-chloro-2-cyclopropylethyl)-4-methoxy-2-nitrobenzene
CID 63353069
3-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol
CID 89442409

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-[(4-methoxy-2-nitrophenyl)methyl]-methylazanium chloride?
The IUPAC name of bis(2-hydroxyethyl)-[(4-methoxy-2-nitrophenyl)methyl]-methylazanium chloride (CID 10758094) is bis(2-hydroxyethyl)-[(4-methoxy-2-nitrophenyl)methyl]-methylazanium chloride.
What is the SMILES notation for bis(2-hydroxyethyl)-[(4-methoxy-2-nitrophenyl)methyl]-methylazanium chloride?
The canonical SMILES for bis(2-hydroxyethyl)-[(4-methoxy-2-nitrophenyl)methyl]-methylazanium chloride is COc1ccc(C[N+](C)(CCO)CCO)c([N+](=O)[O-])c1.[Cl-].
What is the InChIKey of bis(2-hydroxyethyl)-[(4-methoxy-2-nitrophenyl)methyl]-methylazanium chloride?
The InChIKey is NTXIQZAHKUONBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21N2O5.ClH/c1-15(5-7-16,6-8-17)10-11-3-4-12(20-2)9-13(11)14(18)19;/h3-4,9,16-17H,5-8,10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of bis(2-hydroxyethyl)-[(4-methoxy-2-nitrophenyl)methyl]-methylazanium chloride?
bis(2-hydroxyethyl)-[(4-methoxy-2-nitrophenyl)methyl]-methylazanium chloride has a molecular weight of 320.77 g/mol, XLogP of -2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-[(4-methoxy-2-nitrophenyl)methyl]-methylazanium chloride is sourced from PubChem (CID 10758094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).