methyl 2-amino-5-(2-cyclohexylethylamino)-4-fluorobenzoate

C16H23FN2O2 — CID 63425766

IUPACmethyl 2-amino-5-(2-cyclohexylethylamino)-4-fluorobenzoate
SMILESCOC(=O)c1cc(NCCC2CCCCC2)c(F)cc1N
InChIInChI=1S/C16H23FN2O2/c1-21-16(20)12-9-15(13(17)10-14(12)18)19-8-7-11-5-3-2-4-6-11/h9-11,19H,2-8,18H2,1H3
InChIKeyWOZPPMPZCCBCGU-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.58
Rot. Bonds5

About methyl 2-amino-5-(2-cyclohexylethylamino)-4-fluorobenzoate

methyl 2-amino-5-(2-cyclohexylethylamino)-4-fluorobenzoate (PubChem CID 63425766) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is methyl 2-amino-5-(2-cyclohexylethylamino)-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(2-cyclohexylethylamino)-4-fluorobenzoate
PubChem CID63425766
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Namemethyl 2-amino-5-(2-cyclohexylethylamino)-4-fluorobenzoate
SMILESCOC(=O)c1cc(NCCC2CCCCC2)c(F)cc1N
InChIInChI=1S/C16H23FN2O2/c1-21-16(20)12-9-15(13(17)10-14(12)18)19-8-7-11-5-3-2-4-6-11/h9-11,19H,2-8,18H2,1H3
InChIKeyWOZPPMPZCCBCGU-UHFFFAOYSA-N
XLogP3.58
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-fluoro-5-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516577
methyl 2-amino-4-fluoro-5-(2,3,3-trimethylbutylamino)benzoate
CID 83146930
methyl 2-amino-4-fluoro-5-[(2-methoxycyclopentyl)amino]benzoate
CID 62087029
1-N-(2-cyclopentylethyl)-2-fluorobenzene-1,4-diamine
CID 60919358
2-N-(2-cyclopentylethyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 63592338
ethyl 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoate
CID 62978910
methyl 5-amino-2-(3-cyclopentylpropylamino)pyridine-4-carboxylate
CID 106014285
3-amino-4-(2-cyclohexylethylamino)benzoic acid
CID 54887730
methyl 2-amino-4-fluoro-5-[[1-(trifluoromethyl)cyclopropyl]amino]benzoate
CID 106219367
methyl 5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoate
CID 114516560
methyl 2-amino-4-bromo-5-(cyclohexylamino)benzoate
CID 114278245
2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoic acid
CID 62978741

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(2-cyclohexylethylamino)-4-fluorobenzoate?
The IUPAC name of methyl 2-amino-5-(2-cyclohexylethylamino)-4-fluorobenzoate (CID 63425766) is methyl 2-amino-5-(2-cyclohexylethylamino)-4-fluorobenzoate.
What is the SMILES notation for methyl 2-amino-5-(2-cyclohexylethylamino)-4-fluorobenzoate?
The canonical SMILES for methyl 2-amino-5-(2-cyclohexylethylamino)-4-fluorobenzoate is COC(=O)c1cc(NCCC2CCCCC2)c(F)cc1N.
What is the InChIKey of methyl 2-amino-5-(2-cyclohexylethylamino)-4-fluorobenzoate?
The InChIKey is WOZPPMPZCCBCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-21-16(20)12-9-15(13(17)10-14(12)18)19-8-7-11-5-3-2-4-6-11/h9-11,19H,2-8,18H2,1H3.
What are the key properties of methyl 2-amino-5-(2-cyclohexylethylamino)-4-fluorobenzoate?
methyl 2-amino-5-(2-cyclohexylethylamino)-4-fluorobenzoate has a molecular weight of 294.37 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(2-cyclohexylethylamino)-4-fluorobenzoate is sourced from PubChem (CID 63425766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).