[4-[[3-(methylamino)-4-nitrophenyl]methyl]morpholin-2-yl]methanol

C13H19N3O4 — CID 81213023

IUPAC[4-[[3-(methylamino)-4-nitrophenyl]methyl]morpholin-2-yl]methanol
SMILESCNc1cc(CN2CCOC(CO)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-14-12-6-10(2-3-13(12)16(18)19)7-15-4-5-20-11(8-15)9-17/h2-3,6,11,14,17H,4-5,7-9H2,1H3
InChIKeyZWJKVQDUUDGDIC-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.83
Rot. Bonds5

About [4-[[3-(methylamino)-4-nitrophenyl]methyl]morpholin-2-yl]methanol

[4-[[3-(methylamino)-4-nitrophenyl]methyl]morpholin-2-yl]methanol (PubChem CID 81213023) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is [4-[[3-(methylamino)-4-nitrophenyl]methyl]morpholin-2-yl]methanol.

Molecular Properties

Compound Name[4-[[3-(methylamino)-4-nitrophenyl]methyl]morpholin-2-yl]methanol
PubChem CID81213023
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name[4-[[3-(methylamino)-4-nitrophenyl]methyl]morpholin-2-yl]methanol
SMILESCNc1cc(CN2CCOC(CO)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-14-12-6-10(2-3-13(12)16(18)19)7-15-4-5-20-11(8-15)9-17/h2-3,6,11,14,17H,4-5,7-9H2,1H3
InChIKeyZWJKVQDUUDGDIC-UHFFFAOYSA-N
XLogP0.83
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[4-[(3-fluoro-4-nitrophenyl)methyl]morpholin-2-yl]methanol
CID 81203095
[4-[(4-nitrophenyl)methyl]morpholin-2-yl]methanol
CID 79833713
4-[(2-ethylmorpholin-4-yl)methyl]-2-nitroaniline
CID 62182229
[4-[(2,4-dinitrophenyl)methyl]morpholin-2-yl]methanol
CID 81207931
[3-methyl-1-[[3-(methylamino)-4-nitrophenyl]methyl]pyrrolidin-2-yl]methanol
CID 102789314
4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoic acid
CID 81205300
methyl 2-fluoro-4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoate
CID 103749535
methyl 2-[4-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-nitrophenoxy]acetate
CID 120844406
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline
CID 79184018
[4-[(3-bromo-4-fluorophenyl)methyl]morpholin-2-yl]methanol
CID 79833294
[4-[(4-amino-3-fluorophenyl)methyl]morpholin-2-yl]methanol
CID 81205798
4-[(4-chloro-3-nitrophenyl)methyl]-2-methylmorpholine
CID 43350266

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(methylamino)-4-nitrophenyl]methyl]morpholin-2-yl]methanol?
The IUPAC name of [4-[[3-(methylamino)-4-nitrophenyl]methyl]morpholin-2-yl]methanol (CID 81213023) is [4-[[3-(methylamino)-4-nitrophenyl]methyl]morpholin-2-yl]methanol.
What is the SMILES notation for [4-[[3-(methylamino)-4-nitrophenyl]methyl]morpholin-2-yl]methanol?
The canonical SMILES for [4-[[3-(methylamino)-4-nitrophenyl]methyl]morpholin-2-yl]methanol is CNc1cc(CN2CCOC(CO)C2)ccc1[N+](=O)[O-].
What is the InChIKey of [4-[[3-(methylamino)-4-nitrophenyl]methyl]morpholin-2-yl]methanol?
The InChIKey is ZWJKVQDUUDGDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-14-12-6-10(2-3-13(12)16(18)19)7-15-4-5-20-11(8-15)9-17/h2-3,6,11,14,17H,4-5,7-9H2,1H3.
What are the key properties of [4-[[3-(methylamino)-4-nitrophenyl]methyl]morpholin-2-yl]methanol?
[4-[[3-(methylamino)-4-nitrophenyl]methyl]morpholin-2-yl]methanol has a molecular weight of 281.31 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(methylamino)-4-nitrophenyl]methyl]morpholin-2-yl]methanol is sourced from PubChem (CID 81213023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).