3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid

C17H18FNO2 — CID 82317416

IUPAC3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid
SMILESCc1cccc(N(CCC(=O)O)Cc2ccc(F)cc2)c1
InChIInChI=1S/C17H18FNO2/c1-13-3-2-4-16(11-13)19(10-9-17(20)21)12-14-5-7-15(18)8-6-14/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyCJUFXOCZHTXTQZ-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.62
Rot. Bonds6

About 3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid

3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid (PubChem CID 82317416) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid
PubChem CID82317416
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid
SMILESCc1cccc(N(CCC(=O)O)Cc2ccc(F)cc2)c1
InChIInChI=1S/C17H18FNO2/c1-13-3-2-4-16(11-13)19(10-9-17(20)21)12-14-5-7-15(18)8-6-14/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyCJUFXOCZHTXTQZ-UHFFFAOYSA-N
XLogP3.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-fluorophenyl)methyl-(3-methylphenyl)carbamic acid
CID 90875734
3-(3-methyl-N-propylanilino)propanoic acid
CID 82317776
3-[3-methoxy-N-[(4-methylphenyl)methyl]anilino]propanoic acid
CID 82317360
3-[N-(2,2-difluoroethyl)-3-methylanilino]propanoic acid
CID 154398395
4-[N-[(4-methylphenyl)methyl]anilino]butanoic acid
CID 60839271
3-[N-[(5-fluoro-2-methylphenyl)methyl]anilino]propanoic acid
CID 105372393
3-(N-[2-(diethylamino)-2-oxoethyl]-3-methylanilino)propanoic acid
CID 82316967
2-[3-methyl-N-[(3-methylphenyl)methyl]anilino]acetic acid
CID 39368218
3-[3-chloro-N-[(3-fluorophenyl)methyl]anilino]propanoic acid
CID 95532653
3-[N-[(3-fluorophenyl)methyl]-3-methoxyanilino]propanoic acid
CID 82320063
3-[(4,5-dimethyl-1,3-thiazol-2-yl)-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 95507492
N-ethyl-N-[[4-[(N-ethyl-3-methylanilino)methyl]phenyl]methyl]-3-methylaniline
CID 23342282

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid?
The IUPAC name of 3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid (CID 82317416) is 3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid.
What is the SMILES notation for 3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid?
The canonical SMILES for 3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid is Cc1cccc(N(CCC(=O)O)Cc2ccc(F)cc2)c1.
What is the InChIKey of 3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid?
The InChIKey is CJUFXOCZHTXTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-13-3-2-4-16(11-13)19(10-9-17(20)21)12-14-5-7-15(18)8-6-14/h2-8,11H,9-10,12H2,1H3,(H,20,21).
What are the key properties of 3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid?
3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid has a molecular weight of 287.33 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid is sourced from PubChem (CID 82317416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).