methyl 3-amino-4-(2-chloro-4-methylphenoxy)benzoate

C15H14ClNO3 — CID 62674146

IUPACmethyl 3-amino-4-(2-chloro-4-methylphenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(C)cc2Cl)c(N)c1
InChIInChI=1S/C15H14ClNO3/c1-9-3-5-13(11(16)7-9)20-14-6-4-10(8-12(14)17)15(18)19-2/h3-8H,17H2,1-2H3
InChIKeyFXROZCSQZUNYTA-UHFFFAOYSA-N
MW291.73 g/mol
LogP3.81
Rot. Bonds3

About methyl 3-amino-4-(2-chloro-4-methylphenoxy)benzoate

methyl 3-amino-4-(2-chloro-4-methylphenoxy)benzoate (PubChem CID 62674146) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is methyl 3-amino-4-(2-chloro-4-methylphenoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(2-chloro-4-methylphenoxy)benzoate
PubChem CID62674146
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Namemethyl 3-amino-4-(2-chloro-4-methylphenoxy)benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(C)cc2Cl)c(N)c1
InChIInChI=1S/C15H14ClNO3/c1-9-3-5-13(11(16)7-9)20-14-6-4-10(8-12(14)17)15(18)19-2/h3-8H,17H2,1-2H3
InChIKeyFXROZCSQZUNYTA-UHFFFAOYSA-N
XLogP3.81
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 53.81
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

methyl 3-amino-4-(2-methoxy-4-methylphenoxy)benzoate
CID 61307558
4-amino-3-(2-chloro-4-methylphenoxy)benzoic acid
CID 82795757
4-amino-3-(2-chloro-4-methylphenoxy)-N-methylbenzamide
CID 63357199
methyl 3-amino-4-(4-chloro-3-fluorophenoxy)benzoate
CID 82716912
3-amino-4-(2,5-dimethylphenoxy)-N-methylbenzamide
CID 83000096
methyl 3-amino-4-(2-ethylphenoxy)benzoate
CID 61306892
methyl 3-amino-4-(2,5-difluorophenoxy)benzoate
CID 63269620
3-amino-4-(4-bromo-2-chlorophenoxy)benzamide
CID 43448570
3-amino-4-(2,4-dichlorophenoxy)benzamide
CID 43448525
methyl 4-amino-3-(4-methylphenoxy)benzoate
CID 79017162
methyl 3-amino-4-[(3,5-dimethylphenyl)methoxy]benzoate
CID 61029764
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(2-chloro-4-methylphenoxy)benzoate?
The IUPAC name of methyl 3-amino-4-(2-chloro-4-methylphenoxy)benzoate (CID 62674146) is methyl 3-amino-4-(2-chloro-4-methylphenoxy)benzoate.
What is the SMILES notation for methyl 3-amino-4-(2-chloro-4-methylphenoxy)benzoate?
The canonical SMILES for methyl 3-amino-4-(2-chloro-4-methylphenoxy)benzoate is COC(=O)c1ccc(Oc2ccc(C)cc2Cl)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(2-chloro-4-methylphenoxy)benzoate?
The InChIKey is FXROZCSQZUNYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c1-9-3-5-13(11(16)7-9)20-14-6-4-10(8-12(14)17)15(18)19-2/h3-8H,17H2,1-2H3.
What are the key properties of methyl 3-amino-4-(2-chloro-4-methylphenoxy)benzoate?
methyl 3-amino-4-(2-chloro-4-methylphenoxy)benzoate has a molecular weight of 291.73 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(2-chloro-4-methylphenoxy)benzoate is sourced from PubChem (CID 62674146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).