methyl 4-fluoro-3-(pentylamino)benzoate

C13H18FNO2 — CID 43684380

IUPACmethyl 4-fluoro-3-(pentylamino)benzoate
SMILESCCCCCNc1cc(C(=O)OC)ccc1F
InChIInChI=1S/C13H18FNO2/c1-3-4-5-8-15-12-9-10(13(16)17-2)6-7-11(12)14/h6-7,9,15H,3-5,8H2,1-2H3
InChIKeyIWAMLNWZLDDSBV-UHFFFAOYSA-N
MW239.29 g/mol
LogP3.21
Rot. Bonds6

About methyl 4-fluoro-3-(pentylamino)benzoate

methyl 4-fluoro-3-(pentylamino)benzoate (PubChem CID 43684380) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is methyl 4-fluoro-3-(pentylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-(pentylamino)benzoate
PubChem CID43684380
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Namemethyl 4-fluoro-3-(pentylamino)benzoate
SMILESCCCCCNc1cc(C(=O)OC)ccc1F
InChIInChI=1S/C13H18FNO2/c1-3-4-5-8-15-12-9-10(13(16)17-2)6-7-11(12)14/h6-7,9,15H,3-5,8H2,1-2H3
InChIKeyIWAMLNWZLDDSBV-UHFFFAOYSA-N
XLogP3.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-(heptylamino)benzoic acid
CID 43728150
methyl 3-(hexylamino)-4-methylbenzoate
CID 43228580
methyl 4-fluoro-3-(3-methylsulfanylpropylamino)benzoate
CID 43684393
methyl 4-fluoro-3-(hexanoylamino)benzoate
CID 78840494
methyl 4-amino-3-(hexylamino)benzoate
CID 82796460
methyl 4-amino-3-(octylamino)benzoate
CID 82796381
methyl 4-fluoro-3-(nonan-2-ylamino)benzoate
CID 43684456
methyl 2-fluoro-5-(pentylamino)benzoate
CID 43715336
methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015
methyl 5-chloro-2-(pentylamino)benzoate
CID 18803223
methyl 4-fluoro-3-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
CID 86930911
methyl 4-fluoro-3-[4-(methylamino)butanoylamino]benzoate
CID 60843122

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-(pentylamino)benzoate?
The IUPAC name of methyl 4-fluoro-3-(pentylamino)benzoate (CID 43684380) is methyl 4-fluoro-3-(pentylamino)benzoate.
What is the SMILES notation for methyl 4-fluoro-3-(pentylamino)benzoate?
The canonical SMILES for methyl 4-fluoro-3-(pentylamino)benzoate is CCCCCNc1cc(C(=O)OC)ccc1F.
What is the InChIKey of methyl 4-fluoro-3-(pentylamino)benzoate?
The InChIKey is IWAMLNWZLDDSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-3-4-5-8-15-12-9-10(13(16)17-2)6-7-11(12)14/h6-7,9,15H,3-5,8H2,1-2H3.
What are the key properties of methyl 4-fluoro-3-(pentylamino)benzoate?
methyl 4-fluoro-3-(pentylamino)benzoate has a molecular weight of 239.29 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-(pentylamino)benzoate is sourced from PubChem (CID 43684380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).