methyl 4-fluoro-3-[2-[(3-methylphenyl)methylamino]ethylamino]benzoate

C18H21FN2O2 — CID 118069999

IUPACmethyl 4-fluoro-3-[2-[(3-methylphenyl)methylamino]ethylamino]benzoate
SMILESCOC(=O)c1ccc(F)c(NCCNCc2cccc(C)c2)c1
InChIInChI=1S/C18H21FN2O2/c1-13-4-3-5-14(10-13)12-20-8-9-21-17-11-15(18(22)23-2)6-7-16(17)19/h3-7,10-11,20-21H,8-9,12H2,1-2H3
InChIKeyQQHJTZWDPHWLOY-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.12
Rot. Bonds7

About methyl 4-fluoro-3-[2-[(3-methylphenyl)methylamino]ethylamino]benzoate

methyl 4-fluoro-3-[2-[(3-methylphenyl)methylamino]ethylamino]benzoate (PubChem CID 118069999) has the molecular formula C18H21FN2O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 4-fluoro-3-[2-[(3-methylphenyl)methylamino]ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[2-[(3-methylphenyl)methylamino]ethylamino]benzoate
PubChem CID118069999
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Namemethyl 4-fluoro-3-[2-[(3-methylphenyl)methylamino]ethylamino]benzoate
SMILESCOC(=O)c1ccc(F)c(NCCNCc2cccc(C)c2)c1
InChIInChI=1S/C18H21FN2O2/c1-13-4-3-5-14(10-13)12-20-8-9-21-17-11-15(18(22)23-2)6-7-16(17)19/h3-7,10-11,20-21H,8-9,12H2,1-2H3
InChIKeyQQHJTZWDPHWLOY-UHFFFAOYSA-N
XLogP3.12
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-fluoro-3-[2-[(3-fluorophenyl)methylamino]ethylamino]benzoate
CID 118063651
methyl 3-[(2,5-dimethylphenyl)methylamino]-4-fluorobenzoate
CID 60728602
methyl 4-fluoro-3-(pentylamino)benzoate
CID 43684380
methyl 3-amino-4-[2-(3-methylphenyl)ethylamino]benzoate
CID 62313420
methyl 4-fluoro-3-[(2-hydroxy-3-methylphenyl)methylamino]benzoate
CID 115951164
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 63644860
methyl 4-fluoro-3-(3-methylsulfanylpropylamino)benzoate
CID 43684393
methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate
CID 43680485
methyl 4-fluoro-3-[(5-methyl-2-pyridinyl)methylamino]benzoate
CID 81311822
methyl 3-[(3,5-dimethylphenyl)methylamino]-4-methylbenzoate
CID 60690722
methyl 4-[(3-methylphenyl)methylamino]butanoate
CID 60694757
methyl 4-fluoro-3-(pyridin-2-ylmethylamino)benzoate
CID 43684452

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[2-[(3-methylphenyl)methylamino]ethylamino]benzoate?
The IUPAC name of methyl 4-fluoro-3-[2-[(3-methylphenyl)methylamino]ethylamino]benzoate (CID 118069999) is methyl 4-fluoro-3-[2-[(3-methylphenyl)methylamino]ethylamino]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[2-[(3-methylphenyl)methylamino]ethylamino]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[2-[(3-methylphenyl)methylamino]ethylamino]benzoate is COC(=O)c1ccc(F)c(NCCNCc2cccc(C)c2)c1.
What is the InChIKey of methyl 4-fluoro-3-[2-[(3-methylphenyl)methylamino]ethylamino]benzoate?
The InChIKey is QQHJTZWDPHWLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2/c1-13-4-3-5-14(10-13)12-20-8-9-21-17-11-15(18(22)23-2)6-7-16(17)19/h3-7,10-11,20-21H,8-9,12H2,1-2H3.
What are the key properties of methyl 4-fluoro-3-[2-[(3-methylphenyl)methylamino]ethylamino]benzoate?
methyl 4-fluoro-3-[2-[(3-methylphenyl)methylamino]ethylamino]benzoate has a molecular weight of 316.38 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[2-[(3-methylphenyl)methylamino]ethylamino]benzoate is sourced from PubChem (CID 118069999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).