methyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate

C13H18N2O5 — CID 63040907

IUPACmethyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate
SMILESCNC(CCOc1cc(C)ccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C13H18N2O5/c1-9-4-5-11(15(17)18)12(8-9)20-7-6-10(14-2)13(16)19-3/h4-5,8,10,14H,6-7H2,1-3H3
InChIKeyIPOQLZPPYGOYTP-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.43
Rot. Bonds7

About methyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate

methyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate (PubChem CID 63040907) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate.

Molecular Properties

Compound Namemethyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate
PubChem CID63040907
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Namemethyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate
SMILESCNC(CCOc1cc(C)ccc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C13H18N2O5/c1-9-4-5-11(15(17)18)12(8-9)20-7-6-10(14-2)13(16)19-3/h4-5,8,10,14H,6-7H2,1-3H3
InChIKeyIPOQLZPPYGOYTP-UHFFFAOYSA-N
XLogP1.43
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
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

2-(methylamino)-4-(4-methyl-2-nitrophenoxy)butanamide
CID 55144333
methyl 4-(2,5-difluoro-4-nitrophenoxy)-2-(methylamino)butanoate
CID 63599736
ethyl 2-amino-4-(5-methyl-2-nitrophenoxy)butanoate
CID 63041279
4-methyl-2-(3-methylbutoxy)-1-nitrobenzene
CID 66999028
2-(5-methyl-2-nitrophenoxy)ethyl acetate
CID 10082949
4-(4-methyl-2-nitrophenoxy)-2-(propan-2-ylamino)butanamide
CID 63039053
methyl 4-(2,6-dichloro-4-nitrophenoxy)-2-(methylamino)butanoate
CID 63035666
methyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate
CID 63184664
1-amino-3-(5-methyl-2-nitrophenoxy)propan-2-ol
CID 24701939
N-(4-methoxyphenyl)-3-(5-methyl-2-nitrophenoxy)propanamide
CID 38763636
methyl 4-(2,4-difluorophenoxy)-2-(methylamino)butanoate
CID 63039133
methyl 4-(2,5-difluorophenoxy)-2-(methylamino)butanoate
CID 63269811

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate?
The IUPAC name of methyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate (CID 63040907) is methyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate.
What is the SMILES notation for methyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate?
The canonical SMILES for methyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate is CNC(CCOc1cc(C)ccc1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of methyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate?
The InChIKey is IPOQLZPPYGOYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-9-4-5-11(15(17)18)12(8-9)20-7-6-10(14-2)13(16)19-3/h4-5,8,10,14H,6-7H2,1-3H3.
What are the key properties of methyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate?
methyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate has a molecular weight of 282.30 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate is sourced from PubChem (CID 63040907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).