2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid

C11H14N2O5 — CID 81154362

IUPAC2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid
SMILESCOc1cc(CN(C)CC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O5/c1-12(7-11(14)15)6-8-3-9(13(16)17)5-10(4-8)18-2/h3-5H,6-7H2,1-2H3,(H,14,15)
InChIKeyNPQRMXFIADBWPC-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.12
Rot. Bonds6

About 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid

2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid (PubChem CID 81154362) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid
PubChem CID81154362
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid
SMILESCOc1cc(CN(C)CC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O5/c1-12(7-11(14)15)6-8-3-9(13(16)17)5-10(4-8)18-2/h3-5H,6-7H2,1-2H3,(H,14,15)
InChIKeyNPQRMXFIADBWPC-UHFFFAOYSA-N
XLogP1.12
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
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'}

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Related Compounds

methyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate
CID 81166044
N'-[(3-methoxy-5-nitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 81154749
methyl 2-[ethyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetate
CID 81166191
(2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid
CID 106702750
3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one
CID 81155215
2-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butanoic acid
CID 104539577
3-methoxy-N,N-dimethyl-5-nitrobenzamide
CID 59352996
ethyl 2-(3-methoxy-5-nitrophenyl)acetate
CID 134640478
3-[(3-methoxy-5-nitrophenyl)methyl-propan-2-ylamino]propan-1-ol
CID 81165975
4-[(3-methoxy-5-nitrophenyl)methyl-methylamino]cyclohexan-1-one
CID 81144978
1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone
CID 106796921
1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one
CID 81155288

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid?
The IUPAC name of 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid (CID 81154362) is 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid?
The canonical SMILES for 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid is COc1cc(CN(C)CC(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid?
The InChIKey is NPQRMXFIADBWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-12(7-11(14)15)6-8-3-9(13(16)17)5-10(4-8)18-2/h3-5H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid?
2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid has a molecular weight of 254.24 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid is sourced from PubChem (CID 81154362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).