3-phenylpropyl 3-amino-5-fluoro-4-methylbenzoate

C17H18FNO2 — CID 61315466

IUPAC3-phenylpropyl 3-amino-5-fluoro-4-methylbenzoate
SMILESCc1c(N)cc(C(=O)OCCCc2ccccc2)cc1F
InChIInChI=1S/C17H18FNO2/c1-12-15(18)10-14(11-16(12)19)17(20)21-9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,19H2,1H3
InChIKeyWCFATYRYDDTXDT-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.51
Rot. Bonds5

About 3-phenylpropyl 3-amino-5-fluoro-4-methylbenzoate

3-phenylpropyl 3-amino-5-fluoro-4-methylbenzoate (PubChem CID 61315466) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 3-phenylpropyl 3-amino-5-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name3-phenylpropyl 3-amino-5-fluoro-4-methylbenzoate
PubChem CID61315466
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name3-phenylpropyl 3-amino-5-fluoro-4-methylbenzoate
SMILESCc1c(N)cc(C(=O)OCCCc2ccccc2)cc1F
InChIInChI=1S/C17H18FNO2/c1-12-15(18)10-14(11-16(12)19)17(20)21-9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,19H2,1H3
InChIKeyWCFATYRYDDTXDT-UHFFFAOYSA-N
XLogP3.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 3-amino-5-fluoro-4-methylbenzoate
CID 61309264
propyl 3-amino-5-fluoro-4-methylbenzoate
CID 61308274
3-phenylpropyl 3,4,5-trihydroxybenzoate
CID 86058316
3-phenylpropyl 3-amino-4,5-dichlorobenzoate
CID 63450185
2-(2-hydroxyethoxy)ethyl 3-amino-5-fluoro-4-methylbenzoate
CID 61314529
3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310243
(4-cyano-4-methylpentyl) 3-amino-5-fluoro-4-methylbenzoate
CID 65254924
3-phenylpropyl 4-chlorobenzoate
CID 576426
2-(trifluoromethylsulfanyl)ethyl 3-amino-5-fluoro-4-methylbenzoate
CID 116617277
3-phenylpropyl 2-fluoro-5-(methylamino)benzoate
CID 85471000
3-phenylpropyl 3-hydroxybenzoate
CID 16641326
[2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61487142

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 3-amino-5-fluoro-4-methylbenzoate?
The IUPAC name of 3-phenylpropyl 3-amino-5-fluoro-4-methylbenzoate (CID 61315466) is 3-phenylpropyl 3-amino-5-fluoro-4-methylbenzoate.
What is the SMILES notation for 3-phenylpropyl 3-amino-5-fluoro-4-methylbenzoate?
The canonical SMILES for 3-phenylpropyl 3-amino-5-fluoro-4-methylbenzoate is Cc1c(N)cc(C(=O)OCCCc2ccccc2)cc1F.
What is the InChIKey of 3-phenylpropyl 3-amino-5-fluoro-4-methylbenzoate?
The InChIKey is WCFATYRYDDTXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-12-15(18)10-14(11-16(12)19)17(20)21-9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9,19H2,1H3.
What are the key properties of 3-phenylpropyl 3-amino-5-fluoro-4-methylbenzoate?
3-phenylpropyl 3-amino-5-fluoro-4-methylbenzoate has a molecular weight of 287.33 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 3-amino-5-fluoro-4-methylbenzoate is sourced from PubChem (CID 61315466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).