methyl 3-[2-(aminomethyl)-3-fluoroanilino]benzoate

C15H15FN2O2 — CID 95476603

IUPACmethyl 3-[2-(aminomethyl)-3-fluoroanilino]benzoate
SMILESCOC(=O)c1cccc(Nc2cccc(F)c2CN)c1
InChIInChI=1S/C15H15FN2O2/c1-20-15(19)10-4-2-5-11(8-10)18-14-7-3-6-13(16)12(14)9-17/h2-8,18H,9,17H2,1H3
InChIKeyKOWIOBUZNJRKTN-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.81
Rot. Bonds4

About methyl 3-[2-(aminomethyl)-3-fluoroanilino]benzoate

methyl 3-[2-(aminomethyl)-3-fluoroanilino]benzoate (PubChem CID 95476603) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is methyl 3-[2-(aminomethyl)-3-fluoroanilino]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(aminomethyl)-3-fluoroanilino]benzoate
PubChem CID95476603
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Namemethyl 3-[2-(aminomethyl)-3-fluoroanilino]benzoate
SMILESCOC(=O)c1cccc(Nc2cccc(F)c2CN)c1
InChIInChI=1S/C15H15FN2O2/c1-20-15(19)10-4-2-5-11(8-10)18-14-7-3-6-13(16)12(14)9-17/h2-8,18H,9,17H2,1H3
InChIKeyKOWIOBUZNJRKTN-UHFFFAOYSA-N
XLogP2.81
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-(aminomethyl)-3-fluoroanilino]benzoate
CID 95476605
methyl 3-[3-(aminomethyl)anilino]benzoate
CID 117027328
ethyl 3-[(2,6-difluorophenyl)methylamino]benzoate
CID 43321965
methyl 3-hydrazinylbenzoate;hydrochloride
CID 23285088
2-[4-(3-methoxycarbonylanilino)quinolin-2-yl]acetic acid
CID 110435490
methyl 3-[[(2S)-1-aminopropan-2-yl]amino]benzoate
CID 178109446
ethyl 3-(2-aminoanilino)benzoate
CID 59419795
methyl 3-[[3-(3,4-difluoroanilino)-3-oxopropanoyl]amino]benzoate
CID 108956359
methyl 3-(carbamoylamino)benzoate
CID 2822841
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
methyl 3-[(4-amino-3-methylbutyl)amino]benzoate
CID 114987360
methyl 3-[4-(ethoxycarbonylamino)anilino]benzoate
CID 112988523

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(aminomethyl)-3-fluoroanilino]benzoate?
The IUPAC name of methyl 3-[2-(aminomethyl)-3-fluoroanilino]benzoate (CID 95476603) is methyl 3-[2-(aminomethyl)-3-fluoroanilino]benzoate.
What is the SMILES notation for methyl 3-[2-(aminomethyl)-3-fluoroanilino]benzoate?
The canonical SMILES for methyl 3-[2-(aminomethyl)-3-fluoroanilino]benzoate is COC(=O)c1cccc(Nc2cccc(F)c2CN)c1.
What is the InChIKey of methyl 3-[2-(aminomethyl)-3-fluoroanilino]benzoate?
The InChIKey is KOWIOBUZNJRKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-20-15(19)10-4-2-5-11(8-10)18-14-7-3-6-13(16)12(14)9-17/h2-8,18H,9,17H2,1H3.
What are the key properties of methyl 3-[2-(aminomethyl)-3-fluoroanilino]benzoate?
methyl 3-[2-(aminomethyl)-3-fluoroanilino]benzoate has a molecular weight of 274.30 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(aminomethyl)-3-fluoroanilino]benzoate is sourced from PubChem (CID 95476603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).