3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid

C17H18FNO2 — CID 82327653

IUPAC3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C17H18FNO2/c18-16-8-6-15(7-9-16)13-19(11-10-17(20)21)12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,20,21)
InChIKeyMMSUAYXKROOPRE-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.30
Rot. Bonds7

About 3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid

3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid (PubChem CID 82327653) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid
PubChem CID82327653
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C17H18FNO2/c18-16-8-6-15(7-9-16)13-19(11-10-17(20)21)12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,20,21)
InChIKeyMMSUAYXKROOPRE-UHFFFAOYSA-N
XLogP3.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

azane;3-(dibenzylamino)propanoic acid
CID 162310692
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3-[(4-fluorophenyl)methyl-[(3-phenoxyphenyl)methyl]amino]propanoic acid
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3-[(2-amino-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82326758
3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328171
3-[cyanomethyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328504
2-[benzyl-[(4-fluorophenyl)methyl]amino]ethanol
CID 14800643
N,N-bis[(4-fluorophenyl)methyl]-1-phenylmethanamine
CID 15526238
3-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 43841843
3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 54925531
3-[benzyl-[2-(methylamino)-2-oxoethyl]amino]propanoic acid
CID 82330019
4-[benzyl(2,2-difluoroethyl)amino]butanoic acid
CID 119145583

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid (CID 82327653) is 3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid is O=C(O)CCN(Cc1ccccc1)Cc1ccc(F)cc1.
What is the InChIKey of 3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid?
The InChIKey is MMSUAYXKROOPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c18-16-8-6-15(7-9-16)13-19(11-10-17(20)21)12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,20,21).
What are the key properties of 3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid?
3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid has a molecular weight of 287.33 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 82327653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).