Methyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate

C17H18FNO2 — CID 23067124

IUPACmethyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(C1=CC=C(C=C1)F)NCC2=CC=CC=C2
InChIInChI=1S/C17H18FNO2/c1-21-17(20)11-16(14-7-9-15(18)10-8-14)19-12-13-5-3-2-4-6-13/h2-10,16,19H,11-12H2,1H3
InChIKeyLOPPKRGPLDZPKN-UHFFFAOYSA-N
MW287.33 g/mol
LogP2.70
Rot. Bonds7

About Methyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate

Methyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate (PubChem CID 23067124) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is methyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound NameMethyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate
PubChem CID23067124
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Namemethyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(C1=CC=C(C=C1)F)NCC2=CC=CC=C2
InChIInChI=1S/C17H18FNO2/c1-21-17(20)11-16(14-7-9-15(18)10-8-14)19-12-13-5-3-2-4-6-13/h2-10,16,19H,11-12H2,1H3
InChIKeyLOPPKRGPLDZPKN-UHFFFAOYSA-N
XLogP2.70
TPSA38.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity310

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Methyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate?
The IUPAC name of Methyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate (CID 23067124) is methyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for Methyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate?
The canonical SMILES for Methyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate is COC(=O)CC(C1=CC=C(C=C1)F)NCC2=CC=CC=C2.
What is the InChIKey of Methyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate?
The InChIKey is LOPPKRGPLDZPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-21-17(20)11-16(14-7-9-15(18)10-8-14)19-12-13-5-3-2-4-6-13/h2-10,16,19H,11-12H2,1H3.
What are the key properties of Methyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate?
Methyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate has a molecular weight of 287.33 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 23067124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).