methyl 2-amino-4-fluoro-5-[(2-hydroxycyclohexyl)-methylamino]benzoate

C15H21FN2O3 — CID 102635847

IUPACmethyl 2-amino-4-fluoro-5-[(2-hydroxycyclohexyl)-methylamino]benzoate
SMILESCOC(=O)c1cc(N(C)C2CCCCC2O)c(F)cc1N
InChIInChI=1S/C15H21FN2O3/c1-18(12-5-3-4-6-14(12)19)13-7-9(15(20)21-2)11(17)8-10(13)16/h7-8,12,14,19H,3-6,17H2,1-2H3
InChIKeyBOPQYRRVTYDOFV-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.93
Rot. Bonds3

About methyl 2-amino-4-fluoro-5-[(2-hydroxycyclohexyl)-methylamino]benzoate

methyl 2-amino-4-fluoro-5-[(2-hydroxycyclohexyl)-methylamino]benzoate (PubChem CID 102635847) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is methyl 2-amino-4-fluoro-5-[(2-hydroxycyclohexyl)-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-fluoro-5-[(2-hydroxycyclohexyl)-methylamino]benzoate
PubChem CID102635847
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Namemethyl 2-amino-4-fluoro-5-[(2-hydroxycyclohexyl)-methylamino]benzoate
SMILESCOC(=O)c1cc(N(C)C2CCCCC2O)c(F)cc1N
InChIInChI=1S/C15H21FN2O3/c1-18(12-5-3-4-6-14(12)19)13-7-9(15(20)21-2)11(17)8-10(13)16/h7-8,12,14,19H,3-6,17H2,1-2H3
InChIKeyBOPQYRRVTYDOFV-UHFFFAOYSA-N
XLogP1.93
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[(2-hydroxycyclohexyl)-methylamino]-N-methylbenzamide
CID 102631347
methyl 2-amino-4-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzoate
CID 106917729
methyl 2-amino-4-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]benzoate
CID 81062018
methyl 2-amino-5-[3-(dimethylamino)propyl-ethylamino]-4-fluorobenzoate
CID 102995958
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
methyl 2-amino-5-(2-cyclohexylethylamino)-4-fluorobenzoate
CID 63425766
methyl 2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluorobenzoate
CID 63174925
2-amino-5-[cyclopentylmethyl(methyl)amino]-4-fluorobenzoic acid
CID 55250037
methyl 2-amino-4-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzoate
CID 55132720
methyl 2-amino-4-fluoro-5-[(2-methoxycyclopentyl)amino]benzoate
CID 62087029
methyl 2-amino-4-fluoro-5-[2-methoxyethyl(propan-2-yl)amino]benzoate
CID 82961193
methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
CID 91647667

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-fluoro-5-[(2-hydroxycyclohexyl)-methylamino]benzoate?
The IUPAC name of methyl 2-amino-4-fluoro-5-[(2-hydroxycyclohexyl)-methylamino]benzoate (CID 102635847) is methyl 2-amino-4-fluoro-5-[(2-hydroxycyclohexyl)-methylamino]benzoate.
What is the SMILES notation for methyl 2-amino-4-fluoro-5-[(2-hydroxycyclohexyl)-methylamino]benzoate?
The canonical SMILES for methyl 2-amino-4-fluoro-5-[(2-hydroxycyclohexyl)-methylamino]benzoate is COC(=O)c1cc(N(C)C2CCCCC2O)c(F)cc1N.
What is the InChIKey of methyl 2-amino-4-fluoro-5-[(2-hydroxycyclohexyl)-methylamino]benzoate?
The InChIKey is BOPQYRRVTYDOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-18(12-5-3-4-6-14(12)19)13-7-9(15(20)21-2)11(17)8-10(13)16/h7-8,12,14,19H,3-6,17H2,1-2H3.
What are the key properties of methyl 2-amino-4-fluoro-5-[(2-hydroxycyclohexyl)-methylamino]benzoate?
methyl 2-amino-4-fluoro-5-[(2-hydroxycyclohexyl)-methylamino]benzoate has a molecular weight of 296.34 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-fluoro-5-[(2-hydroxycyclohexyl)-methylamino]benzoate is sourced from PubChem (CID 102635847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).