tert-butyl 4-fluoro-3-[(2-phenylethylamino)methyl]benzoate

C20H24FNO2 — CID 23505567

IUPACtert-butyl 4-fluoro-3-[(2-phenylethylamino)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(F)c(CNCCc2ccccc2)c1
InChIInChI=1S/C20H24FNO2/c1-20(2,3)24-19(23)16-9-10-18(21)17(13-16)14-22-12-11-15-7-5-4-6-8-15/h4-10,13,22H,11-12,14H2,1-3H3
InChIKeyPMTRTIMFTUSQOI-UHFFFAOYSA-N
MW329.42 g/mol
LogP4.11
Rot. Bonds6

About tert-butyl 4-fluoro-3-[(2-phenylethylamino)methyl]benzoate

tert-butyl 4-fluoro-3-[(2-phenylethylamino)methyl]benzoate (PubChem CID 23505567) has the molecular formula C20H24FNO2 and a molecular weight of 329.42 g/mol. Its IUPAC name is tert-butyl 4-fluoro-3-[(2-phenylethylamino)methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-3-[(2-phenylethylamino)methyl]benzoate
PubChem CID23505567
Molecular FormulaC20H24FNO2
Molecular Weight329.42 g/mol
Exact Mass329.18
IUPAC Nametert-butyl 4-fluoro-3-[(2-phenylethylamino)methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(F)c(CNCCc2ccccc2)c1
InChIInChI=1S/C20H24FNO2/c1-20(2,3)24-19(23)16-9-10-18(21)17(13-16)14-22-12-11-15-7-5-4-6-8-15/h4-10,13,22H,11-12,14H2,1-3H3
InChIKeyPMTRTIMFTUSQOI-UHFFFAOYSA-N
XLogP4.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 54.11
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

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CID 5019647
Ethyl 4-[(benzylamino)methyl]benzoate
CID 5053991
Methyl 3-(2-(benzylmethylamino)ethyl)benzoate hydrochloride
CID 39988
Ethanol, 2-(alpha-methyl-m-trifluoromethylphenethylamino)-, p-fluorobenzoate
CID 52719
Prl-8-53
CID 70700868
tert-Butyl 3-aminomethylbenzoate
CID 19851353
3-((Benzylamino)methyl)benzoic acid
CID 45266999
Methyl 3-(1-methylpiperazin-2-yl)benzoate
CID 73439126
Benzoic acid, 2-(N-benzyl-N-methylamino)ethyl ester, hydrochloride
CID 48917

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-3-[(2-phenylethylamino)methyl]benzoate?
The IUPAC name of tert-butyl 4-fluoro-3-[(2-phenylethylamino)methyl]benzoate (CID 23505567) is tert-butyl 4-fluoro-3-[(2-phenylethylamino)methyl]benzoate.
What is the SMILES notation for tert-butyl 4-fluoro-3-[(2-phenylethylamino)methyl]benzoate?
The canonical SMILES for tert-butyl 4-fluoro-3-[(2-phenylethylamino)methyl]benzoate is CC(C)(C)OC(=O)c1ccc(F)c(CNCCc2ccccc2)c1.
What is the InChIKey of tert-butyl 4-fluoro-3-[(2-phenylethylamino)methyl]benzoate?
The InChIKey is PMTRTIMFTUSQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO2/c1-20(2,3)24-19(23)16-9-10-18(21)17(13-16)14-22-12-11-15-7-5-4-6-8-15/h4-10,13,22H,11-12,14H2,1-3H3.
What are the key properties of tert-butyl 4-fluoro-3-[(2-phenylethylamino)methyl]benzoate?
tert-butyl 4-fluoro-3-[(2-phenylethylamino)methyl]benzoate has a molecular weight of 329.42 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-3-[(2-phenylethylamino)methyl]benzoate is sourced from PubChem (CID 23505567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).