methyl 2-[4-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-nitrophenoxy]acetate

C15H21N3O6 — CID 120844406

IUPACmethyl 2-[4-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-nitrophenoxy]acetate
SMILESCOC(=O)COc1ccc(CN2CCOC(CN)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O6/c1-22-15(19)10-24-14-3-2-11(6-13(14)18(20)21)8-17-4-5-23-12(7-16)9-17/h2-3,6,12H,4-5,7-10,16H2,1H3
InChIKeySNCBWXZGQMALTR-UHFFFAOYSA-N
MW339.35 g/mol
LogP0.31
Rot. Bonds7

About methyl 2-[4-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-nitrophenoxy]acetate

methyl 2-[4-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-nitrophenoxy]acetate (PubChem CID 120844406) has the molecular formula C15H21N3O6 and a molecular weight of 339.35 g/mol. Its IUPAC name is methyl 2-[4-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-nitrophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-nitrophenoxy]acetate
PubChem CID120844406
Molecular FormulaC15H21N3O6
Molecular Weight339.35 g/mol
Exact Mass339.14
IUPAC Namemethyl 2-[4-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-nitrophenoxy]acetate
SMILESCOC(=O)COc1ccc(CN2CCOC(CN)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O6/c1-22-15(19)10-24-14-3-2-11(6-13(14)18(20)21)8-17-4-5-23-12(7-16)9-17/h2-3,6,12H,4-5,7-10,16H2,1H3
InChIKeySNCBWXZGQMALTR-UHFFFAOYSA-N
XLogP0.31
TPSA117.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl 2-[4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120837640
methyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
CID 120845922
methyl 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120845540
methyl 2-[4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120843335
methyl 2-[4-[[3-(2-aminoethylcarbamoyl)piperidin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120837252
4-[(2-ethylmorpholin-4-yl)methyl]-2-nitroaniline
CID 62182229
[4-[(4-ethoxy-3-fluorophenyl)methyl]morpholin-2-yl]methanamine
CID 120844436
[4-[(3-bromo-4-methoxyphenyl)methyl]morpholin-2-yl]methanamine
CID 114393440
5-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-methoxybenzonitrile
CID 114397814
methyl 2-[4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
CID 120839066
N-[[(2R)-4-benzylmorpholin-2-yl]methyl]-4-methoxy-3-nitrobenzamide
CID 31719529
[4-[[3-(methylamino)-4-nitrophenyl]methyl]morpholin-2-yl]methanol
CID 81213023

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-nitrophenoxy]acetate?
The IUPAC name of methyl 2-[4-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-nitrophenoxy]acetate (CID 120844406) is methyl 2-[4-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-nitrophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-nitrophenoxy]acetate?
The canonical SMILES for methyl 2-[4-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-nitrophenoxy]acetate is COC(=O)COc1ccc(CN2CCOC(CN)C2)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[4-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-nitrophenoxy]acetate?
The InChIKey is SNCBWXZGQMALTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O6/c1-22-15(19)10-24-14-3-2-11(6-13(14)18(20)21)8-17-4-5-23-12(7-16)9-17/h2-3,6,12H,4-5,7-10,16H2,1H3.
What are the key properties of methyl 2-[4-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-nitrophenoxy]acetate?
methyl 2-[4-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-nitrophenoxy]acetate has a molecular weight of 339.35 g/mol, XLogP of 0.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-nitrophenoxy]acetate is sourced from PubChem (CID 120844406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).