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

C14H20FNO2 — CID 82328171

IUPAC3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
SMILESCCCCN(CCC(=O)O)Cc1ccc(F)cc1
InChIInChI=1S/C14H20FNO2/c1-2-3-9-16(10-8-14(17)18)11-12-4-6-13(15)7-5-12/h4-7H,2-3,8-11H2,1H3,(H,17,18)
InChIKeyNGBWCDFPIPEDHU-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.90
Rot. Bonds8

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

3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid (PubChem CID 82328171) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
PubChem CID82328171
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
SMILESCCCCN(CCC(=O)O)Cc1ccc(F)cc1
InChIInChI=1S/C14H20FNO2/c1-2-3-9-16(10-8-14(17)18)11-12-4-6-13(15)7-5-12/h4-7H,2-3,8-11H2,1H3,(H,17,18)
InChIKeyNGBWCDFPIPEDHU-UHFFFAOYSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-butyl-N-[(4-fluorophenyl)methyl]butan-1-amine
CID 6422133
3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82327653
3-[(2-amino-2-oxoethyl)-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82326758
3-[(3-fluorophenyl)methyl-pentylamino]propanoic acid
CID 82330494
N-(2-chloroethyl)-N-[(4-fluorophenyl)methyl]butan-1-amine
CID 63389177
3-[butyl-[2-(4-fluorophenyl)acetyl]amino]propanoic acid
CID 82325163
3-[heptyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82328776
3-[cyanomethyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328504
4-[[3-carboxypropyl(propyl)amino]methyl]benzoic acid
CID 59265022
5-[[butyl(2-carboxyethyl)amino]methyl]furan-2-carboxylic acid
CID 82330538
3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
CID 84758649
3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 54925531

Frequently Asked Questions

What is the IUPAC name of 3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid (CID 82328171) is 3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid is CCCCN(CCC(=O)O)Cc1ccc(F)cc1.
What is the InChIKey of 3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid?
The InChIKey is NGBWCDFPIPEDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-2-3-9-16(10-8-14(17)18)11-12-4-6-13(15)7-5-12/h4-7H,2-3,8-11H2,1H3,(H,17,18).
What are the key properties of 3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid?
3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 82328171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).