methyl 2-amino-4-[4-(3-amino-4-methylphenoxy)butoxy]-5-fluorobenzoate

C19H23FN2O4 — CID 162752368

IUPACmethyl 2-amino-4-[4-(3-amino-4-methylphenoxy)butoxy]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)c(OCCCCOc2ccc(C)c(N)c2)cc1N
InChIInChI=1S/C19H23FN2O4/c1-12-5-6-13(9-16(12)21)25-7-3-4-8-26-18-11-17(22)14(10-15(18)20)19(23)24-2/h5-6,9-11H,3-4,7-8,21-22H2,1-2H3
InChIKeyMBOFQIFSOYTJHX-UHFFFAOYSA-N
MW362.40 g/mol
LogP3.32
Rot. Bonds8

About methyl 2-amino-4-[4-(3-amino-4-methylphenoxy)butoxy]-5-fluorobenzoate

methyl 2-amino-4-[4-(3-amino-4-methylphenoxy)butoxy]-5-fluorobenzoate (PubChem CID 162752368) has the molecular formula C19H23FN2O4 and a molecular weight of 362.40 g/mol. Its IUPAC name is methyl 2-amino-4-[4-(3-amino-4-methylphenoxy)butoxy]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-[4-(3-amino-4-methylphenoxy)butoxy]-5-fluorobenzoate
PubChem CID162752368
Molecular FormulaC19H23FN2O4
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Namemethyl 2-amino-4-[4-(3-amino-4-methylphenoxy)butoxy]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)c(OCCCCOc2ccc(C)c(N)c2)cc1N
InChIInChI=1S/C19H23FN2O4/c1-12-5-6-13(9-16(12)21)25-7-3-4-8-26-18-11-17(22)14(10-15(18)20)19(23)24-2/h5-6,9-11H,3-4,7-8,21-22H2,1-2H3
InChIKeyMBOFQIFSOYTJHX-UHFFFAOYSA-N
XLogP3.32
TPSA96.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-amino-4-(2-methoxyethoxy)benzoate
CID 166066284
5-[4-(2-methoxyphenoxy)butoxy]-2-methylaniline
CID 82097295
methyl 2,5-difluoro-4-octoxybenzoate
CID 59683709
2-methyl-5-[4-(4-methylphenoxy)butoxy]aniline
CID 82097286
methyl 2-amino-4-fluoro-5-[(6-methyl-3-pyridinyl)oxy]benzoate
CID 62059326
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
methyl 2-fluoro-4-octoxybenzoate
CID 59683755
methyl 2-amino-5-[3-(3-carbamoyl-2,6-difluorophenyl)propoxy]-4-methoxybenzoate
CID 175533308
methyl 4-(2-aminoethoxy)-2-fluorobenzoate;hydrochloride
CID 69211241
5-[3-(4-methoxyphenoxy)propoxy]-2-methylaniline
CID 82097177
5-[3-(2,5-dimethylphenoxy)propoxy]-2-methylaniline
CID 82097167
methyl 2-amino-5-methoxy-4-(2-methoxyethoxy)benzoate
CID 66876535

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[4-(3-amino-4-methylphenoxy)butoxy]-5-fluorobenzoate?
The IUPAC name of methyl 2-amino-4-[4-(3-amino-4-methylphenoxy)butoxy]-5-fluorobenzoate (CID 162752368) is methyl 2-amino-4-[4-(3-amino-4-methylphenoxy)butoxy]-5-fluorobenzoate.
What is the SMILES notation for methyl 2-amino-4-[4-(3-amino-4-methylphenoxy)butoxy]-5-fluorobenzoate?
The canonical SMILES for methyl 2-amino-4-[4-(3-amino-4-methylphenoxy)butoxy]-5-fluorobenzoate is COC(=O)c1cc(F)c(OCCCCOc2ccc(C)c(N)c2)cc1N.
What is the InChIKey of methyl 2-amino-4-[4-(3-amino-4-methylphenoxy)butoxy]-5-fluorobenzoate?
The InChIKey is MBOFQIFSOYTJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4/c1-12-5-6-13(9-16(12)21)25-7-3-4-8-26-18-11-17(22)14(10-15(18)20)19(23)24-2/h5-6,9-11H,3-4,7-8,21-22H2,1-2H3.
What are the key properties of methyl 2-amino-4-[4-(3-amino-4-methylphenoxy)butoxy]-5-fluorobenzoate?
methyl 2-amino-4-[4-(3-amino-4-methylphenoxy)butoxy]-5-fluorobenzoate has a molecular weight of 362.40 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-[4-(3-amino-4-methylphenoxy)butoxy]-5-fluorobenzoate is sourced from PubChem (CID 162752368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).