3-[[4-fluoro-3-(4-methylpiperidin-1-yl)phenyl]methylamino]propanoic acid

C16H23FN2O2 — CID 84753389

IUPAC3-[[4-fluoro-3-(4-methylpiperidin-1-yl)phenyl]methylamino]propanoic acid
SMILESCC1CCN(c2cc(CNCCC(=O)O)ccc2F)CC1
InChIInChI=1S/C16H23FN2O2/c1-12-5-8-19(9-6-12)15-10-13(2-3-14(15)17)11-18-7-4-16(20)21/h2-3,10,12,18H,4-9,11H2,1H3,(H,20,21)
InChIKeyXRHIZWKSFDNJNX-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.63
Rot. Bonds6

About 3-[[4-fluoro-3-(4-methylpiperidin-1-yl)phenyl]methylamino]propanoic acid

3-[[4-fluoro-3-(4-methylpiperidin-1-yl)phenyl]methylamino]propanoic acid (PubChem CID 84753389) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 3-[[4-fluoro-3-(4-methylpiperidin-1-yl)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-fluoro-3-(4-methylpiperidin-1-yl)phenyl]methylamino]propanoic acid
PubChem CID84753389
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name3-[[4-fluoro-3-(4-methylpiperidin-1-yl)phenyl]methylamino]propanoic acid
SMILESCC1CCN(c2cc(CNCCC(=O)O)ccc2F)CC1
InChIInChI=1S/C16H23FN2O2/c1-12-5-8-19(9-6-12)15-10-13(2-3-14(15)17)11-18-7-4-16(20)21/h2-3,10,12,18H,4-9,11H2,1H3,(H,20,21)
InChIKeyXRHIZWKSFDNJNX-UHFFFAOYSA-N
XLogP2.63
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(4-ethylpiperazin-1-yl)-4-fluorophenyl]methylamino]propanoic acid
CID 84753447
3-[[4-(4-hydroxypiperidin-1-yl)-3-methoxyphenyl]methylamino]propanoic acid
CID 84754745
1-[5-[(cyclopropylamino)methyl]-2-fluorophenyl]piperidine-4-carboxylic acid
CID 84753304
1-[4-[2-fluoro-5-[(3-hydroxypropylamino)methyl]phenyl]piperazin-1-yl]ethanone
CID 84747073
N-[(4-fluoro-3-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 84753474
N-[[4-fluoro-3-(3-methylpiperidin-1-yl)phenyl]methyl]butan-1-amine
CID 84753315
N-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 84753615
N-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 84753620
N-[(4-fluoro-3-morpholin-4-ylphenyl)methyl]propan-1-amine
CID 84753782
1-[2-fluoro-5-[(2-methylpropylamino)methyl]phenyl]piperidine-3-carboxylic acid
CID 84753266
N-[(4-fluoro-3-piperidin-1-ylphenyl)methyl]-2-phenylethanamine
CID 84753885
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-3-(4-methylpiperidin-1-yl)phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-fluoro-3-(4-methylpiperidin-1-yl)phenyl]methylamino]propanoic acid (CID 84753389) is 3-[[4-fluoro-3-(4-methylpiperidin-1-yl)phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-fluoro-3-(4-methylpiperidin-1-yl)phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-fluoro-3-(4-methylpiperidin-1-yl)phenyl]methylamino]propanoic acid is CC1CCN(c2cc(CNCCC(=O)O)ccc2F)CC1.
What is the InChIKey of 3-[[4-fluoro-3-(4-methylpiperidin-1-yl)phenyl]methylamino]propanoic acid?
The InChIKey is XRHIZWKSFDNJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-12-5-8-19(9-6-12)15-10-13(2-3-14(15)17)11-18-7-4-16(20)21/h2-3,10,12,18H,4-9,11H2,1H3,(H,20,21).
What are the key properties of 3-[[4-fluoro-3-(4-methylpiperidin-1-yl)phenyl]methylamino]propanoic acid?
3-[[4-fluoro-3-(4-methylpiperidin-1-yl)phenyl]methylamino]propanoic acid has a molecular weight of 294.37 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-3-(4-methylpiperidin-1-yl)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 84753389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).