methyl 3-amino-2-(2-phenoxyethoxy)benzoate

C16H17NO4 — CID 115935668

IUPACmethyl 3-amino-2-(2-phenoxyethoxy)benzoate
SMILESCOC(=O)c1cccc(N)c1OCCOc1ccccc1
InChIInChI=1S/C16H17NO4/c1-19-16(18)13-8-5-9-14(17)15(13)21-11-10-20-12-6-3-2-4-7-12/h2-9H,10-11,17H2,1H3
InChIKeyKPTZQFZBDPLYFR-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.51
Rot. Bonds6

About methyl 3-amino-2-(2-phenoxyethoxy)benzoate

methyl 3-amino-2-(2-phenoxyethoxy)benzoate (PubChem CID 115935668) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 3-amino-2-(2-phenoxyethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(2-phenoxyethoxy)benzoate
PubChem CID115935668
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Namemethyl 3-amino-2-(2-phenoxyethoxy)benzoate
SMILESCOC(=O)c1cccc(N)c1OCCOc1ccccc1
InChIInChI=1S/C16H17NO4/c1-19-16(18)13-8-5-9-14(17)15(13)21-11-10-20-12-6-3-2-4-7-12/h2-9H,10-11,17H2,1H3
InChIKeyKPTZQFZBDPLYFR-UHFFFAOYSA-N
XLogP2.51
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-2-(2-ethoxyethoxy)benzoate
CID 112579638
methyl 3-amino-2-(2-butoxyethoxy)benzoate
CID 112579697
methyl 3-amino-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoate
CID 115935655
methyl 2,3-bis(2-methoxyethoxy)benzoate
CID 66888836
methyl 3-amino-4-(2-phenoxyethoxy)benzoate
CID 61305621
methyl 4-methoxy-2-(2-phenoxyethoxy)benzoate
CID 78766507
methyl 3-amino-2-(3-ethylphenoxy)benzoate
CID 115935681
3-amino-2-(4-methoxy-4-oxobutoxy)benzoic acid
CID 107077334
methyl 3-amino-2-(3,5-dimethylphenoxy)benzoate
CID 115935607
1-[3-amino-5-bromo-2-(2-phenoxyethoxy)phenyl]ethanone
CID 116541361
3-phenoxypropyl naphthalene-1-carboxylate
CID 71029614
3-amino-2-pentoxybenzoic acid
CID 112579762

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(2-phenoxyethoxy)benzoate?
The IUPAC name of methyl 3-amino-2-(2-phenoxyethoxy)benzoate (CID 115935668) is methyl 3-amino-2-(2-phenoxyethoxy)benzoate.
What is the SMILES notation for methyl 3-amino-2-(2-phenoxyethoxy)benzoate?
The canonical SMILES for methyl 3-amino-2-(2-phenoxyethoxy)benzoate is COC(=O)c1cccc(N)c1OCCOc1ccccc1.
What is the InChIKey of methyl 3-amino-2-(2-phenoxyethoxy)benzoate?
The InChIKey is KPTZQFZBDPLYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-19-16(18)13-8-5-9-14(17)15(13)21-11-10-20-12-6-3-2-4-7-12/h2-9H,10-11,17H2,1H3.
What are the key properties of methyl 3-amino-2-(2-phenoxyethoxy)benzoate?
methyl 3-amino-2-(2-phenoxyethoxy)benzoate has a molecular weight of 287.32 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(2-phenoxyethoxy)benzoate is sourced from PubChem (CID 115935668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).