methyl 5-amino-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoate

C13H18N2O4 — CID 106955681

IUPACmethyl 5-amino-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoate
SMILESCOC(=O)c1cc(N)ccc1OC(C)C(=O)N(C)C
InChIInChI=1S/C13H18N2O4/c1-8(12(16)15(2)3)19-11-6-5-9(14)7-10(11)13(17)18-4/h5-8H,14H2,1-4H3
InChIKeyRFDJCIZGCDDOSW-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.91
Rot. Bonds4

About methyl 5-amino-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoate

methyl 5-amino-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoate (PubChem CID 106955681) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 5-amino-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoate
PubChem CID106955681
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namemethyl 5-amino-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoate
SMILESCOC(=O)c1cc(N)ccc1OC(C)C(=O)N(C)C
InChIInChI=1S/C13H18N2O4/c1-8(12(16)15(2)3)19-11-6-5-9(14)7-10(11)13(17)18-4/h5-8H,14H2,1-4H3
InChIKeyRFDJCIZGCDDOSW-UHFFFAOYSA-N
XLogP0.91
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-2-methoxycarbonylphenoxy)propanoic acid
CID 106955759
methyl 5-amino-2-(1-phenylethoxy)benzoate
CID 61306335
methyl 4-amino-2-(1-methoxy-1-oxopropan-2-yl)oxybenzoate
CID 106955156
methyl 5-amino-2-(2-methylpropoxy)benzoate
CID 61307222
methyl 5-amino-2-iodooxybenzoate
CID 170212136
2-(2-acetyl-4-aminophenoxy)-N,N-diethylpropanamide
CID 116540885
5-amino-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-methoxybenzamide
CID 61094470
methyl 5-amino-2-(methoxymethoxy)benzoate
CID 106955744
2-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-iodobenzoic acid
CID 82995938
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368
methyl 5-amino-2-phenoxybenzoate
CID 23019285
1-(5-amino-2-propan-2-yloxyphenyl)ethanone
CID 70224609

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoate?
The IUPAC name of methyl 5-amino-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoate (CID 106955681) is methyl 5-amino-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 5-amino-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoate?
The canonical SMILES for methyl 5-amino-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoate is COC(=O)c1cc(N)ccc1OC(C)C(=O)N(C)C.
What is the InChIKey of methyl 5-amino-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoate?
The InChIKey is RFDJCIZGCDDOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8(12(16)15(2)3)19-11-6-5-9(14)7-10(11)13(17)18-4/h5-8H,14H2,1-4H3.
What are the key properties of methyl 5-amino-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoate?
methyl 5-amino-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoate has a molecular weight of 266.30 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoate is sourced from PubChem (CID 106955681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).