methyl 5-amino-2-(1-phenylethoxy)benzoate

C16H17NO3 — CID 61306335

IUPACmethyl 5-amino-2-(1-phenylethoxy)benzoate
SMILESCOC(=O)c1cc(N)ccc1OC(C)c1ccccc1
InChIInChI=1S/C16H17NO3/c1-11(12-6-4-3-5-7-12)20-15-9-8-13(17)10-14(15)16(18)19-2/h3-11H,17H2,1-2H3
InChIKeyDAXBJYOAKZZKKZ-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.20
Rot. Bonds4

About methyl 5-amino-2-(1-phenylethoxy)benzoate

methyl 5-amino-2-(1-phenylethoxy)benzoate (PubChem CID 61306335) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 5-amino-2-(1-phenylethoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(1-phenylethoxy)benzoate
PubChem CID61306335
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl 5-amino-2-(1-phenylethoxy)benzoate
SMILESCOC(=O)c1cc(N)ccc1OC(C)c1ccccc1
InChIInChI=1S/C16H17NO3/c1-11(12-6-4-3-5-7-12)20-15-9-8-13(17)10-14(15)16(18)19-2/h3-11H,17H2,1-2H3
InChIKeyDAXBJYOAKZZKKZ-UHFFFAOYSA-N
XLogP3.20
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenoxybenzoate
CID 23019285
methyl 5-amino-2-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoate
CID 106955681
methyl 3-methoxy-4-[(1S)-1-phenylethoxy]benzoate
CID 121407788
methyl 5-amino-2-(2-methylpropoxy)benzoate
CID 61307222
methyl 5-amino-2-iodooxybenzoate
CID 170212136
methyl 5-amino-2-(2-bromophenoxy)benzoate
CID 61305622
5-(1-phenylethyl)-2-[1-[4-(1-phenylethyl)phenyl]ethoxy]benzoic acid
CID 151769590
5-amino-2-benzhydryloxy-N-tert-butylbenzamide
CID 23019199
methyl 5-amino-2-(methoxymethoxy)benzoate
CID 106955744
methyl 4-amino-2-(1-methoxy-1-oxopropan-2-yl)oxybenzoate
CID 106955156
methyl 5-amino-2-(4-amino-2-methoxycarbonylphenyl)benzoate
CID 11109368

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(1-phenylethoxy)benzoate?
The IUPAC name of methyl 5-amino-2-(1-phenylethoxy)benzoate (CID 61306335) is methyl 5-amino-2-(1-phenylethoxy)benzoate.
What is the SMILES notation for methyl 5-amino-2-(1-phenylethoxy)benzoate?
The canonical SMILES for methyl 5-amino-2-(1-phenylethoxy)benzoate is COC(=O)c1cc(N)ccc1OC(C)c1ccccc1.
What is the InChIKey of methyl 5-amino-2-(1-phenylethoxy)benzoate?
The InChIKey is DAXBJYOAKZZKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11(12-6-4-3-5-7-12)20-15-9-8-13(17)10-14(15)16(18)19-2/h3-11H,17H2,1-2H3.
What are the key properties of methyl 5-amino-2-(1-phenylethoxy)benzoate?
methyl 5-amino-2-(1-phenylethoxy)benzoate has a molecular weight of 271.32 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(1-phenylethoxy)benzoate is sourced from PubChem (CID 61306335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).