3-[2-fluoro-5-[(propan-2-ylamino)methyl]-N-propylanilino]propanoic acid

C16H25FN2O2 — CID 84754015

IUPAC3-[2-fluoro-5-[(propan-2-ylamino)methyl]-N-propylanilino]propanoic acid
SMILESCCCN(CCC(=O)O)c1cc(CNC(C)C)ccc1F
InChIInChI=1S/C16H25FN2O2/c1-4-8-19(9-7-16(20)21)15-10-13(5-6-14(15)17)11-18-12(2)3/h5-6,10,12,18H,4,7-9,11H2,1-3H3,(H,20,21)
InChIKeyDTXIWTHZRGCOMI-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.01
Rot. Bonds9

About 3-[2-fluoro-5-[(propan-2-ylamino)methyl]-N-propylanilino]propanoic acid

3-[2-fluoro-5-[(propan-2-ylamino)methyl]-N-propylanilino]propanoic acid (PubChem CID 84754015) has the molecular formula C16H25FN2O2 and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-[2-fluoro-5-[(propan-2-ylamino)methyl]-N-propylanilino]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-5-[(propan-2-ylamino)methyl]-N-propylanilino]propanoic acid
PubChem CID84754015
Molecular FormulaC16H25FN2O2
Molecular Weight296.39 g/mol
Exact Mass296.19
IUPAC Name3-[2-fluoro-5-[(propan-2-ylamino)methyl]-N-propylanilino]propanoic acid
SMILESCCCN(CCC(=O)O)c1cc(CNC(C)C)ccc1F
InChIInChI=1S/C16H25FN2O2/c1-4-8-19(9-7-16(20)21)15-10-13(5-6-14(15)17)11-18-12(2)3/h5-6,10,12,18H,4,7-9,11H2,1-3H3,(H,20,21)
InChIKeyDTXIWTHZRGCOMI-UHFFFAOYSA-N
XLogP3.01
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-[(propan-2-ylamino)methyl]-N,N-dipropylaniline
CID 84753345
3-[N-ethyl-5-(ethylaminomethyl)-2-fluoroanilino]propanoic acid
CID 84754002
5-(ethylaminomethyl)-2-fluoro-N,N-dipropylaniline
CID 84753347
2-fluoro-N,N-dimethyl-5-[(propan-2-ylamino)methyl]aniline
CID 84753813
2-[[3-(diethylamino)-4-fluorophenyl]methylamino]acetic acid
CID 84753673
2-fluoro-5-[(propan-2-ylamino)methyl]benzoic acid
CID 117222086
3-[2-ethoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid
CID 84749807
3-[2-ethoxy-4-(ethylaminomethyl)-N-propylanilino]propanoic acid
CID 84749909
3-(2,5-difluoro-N-propylanilino)-2-methylpropanoic acid
CID 82317919
4-[(propan-2-ylamino)methyl]-2-propan-2-yloxy-N,N-dipropylaniline
CID 84750211
3-[2-methoxy-N-methyl-4-[(propan-2-ylamino)methyl]anilino]propanoic acid
CID 84754711
3-[2-fluoro-N-methyl-4-[(propan-2-ylamino)methyl]anilino]-N-methylpropanamide
CID 106916716

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-[(propan-2-ylamino)methyl]-N-propylanilino]propanoic acid?
The IUPAC name of 3-[2-fluoro-5-[(propan-2-ylamino)methyl]-N-propylanilino]propanoic acid (CID 84754015) is 3-[2-fluoro-5-[(propan-2-ylamino)methyl]-N-propylanilino]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-5-[(propan-2-ylamino)methyl]-N-propylanilino]propanoic acid?
The canonical SMILES for 3-[2-fluoro-5-[(propan-2-ylamino)methyl]-N-propylanilino]propanoic acid is CCCN(CCC(=O)O)c1cc(CNC(C)C)ccc1F.
What is the InChIKey of 3-[2-fluoro-5-[(propan-2-ylamino)methyl]-N-propylanilino]propanoic acid?
The InChIKey is DTXIWTHZRGCOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O2/c1-4-8-19(9-7-16(20)21)15-10-13(5-6-14(15)17)11-18-12(2)3/h5-6,10,12,18H,4,7-9,11H2,1-3H3,(H,20,21).
What are the key properties of 3-[2-fluoro-5-[(propan-2-ylamino)methyl]-N-propylanilino]propanoic acid?
3-[2-fluoro-5-[(propan-2-ylamino)methyl]-N-propylanilino]propanoic acid has a molecular weight of 296.39 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-[(propan-2-ylamino)methyl]-N-propylanilino]propanoic acid is sourced from PubChem (CID 84754015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).