3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid

C12H16FNO2 — CID 65063168

IUPAC3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
SMILESCc1cc(F)ccc1CN(C)CCC(=O)O
InChIInChI=1S/C12H16FNO2/c1-9-7-11(13)4-3-10(9)8-14(2)6-5-12(15)16/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyWFSNFQOKFSZVMZ-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.04
Rot. Bonds5

About 3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid

3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid (PubChem CID 65063168) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
PubChem CID65063168
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
SMILESCc1cc(F)ccc1CN(C)CCC(=O)O
InChIInChI=1S/C12H16FNO2/c1-9-7-11(13)4-3-10(9)8-14(2)6-5-12(15)16/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyWFSNFQOKFSZVMZ-UHFFFAOYSA-N
XLogP2.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-fluoro-2-methylphenyl)methyl-methylamino]butanoic acid
CID 65067973
2-[(4-fluoro-2-methylphenyl)methyl-methylamino]acetic acid
CID 65056319
3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
CID 102616813
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 60988210
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanimidamide
CID 114346088
3-[(2-fluoro-5-methylphenyl)methyl-methylamino]propanoic acid
CID 106835027
5-[(2,4-dimethylphenyl)methyl-methylamino]pentanoic acid
CID 115219079
2-[ethyl-[(4-fluoro-2-methylphenyl)methyl]amino]acetic acid
CID 65063539
3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]propanoic acid
CID 115218318
3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 115630959
4-(dimethylamino)-1-(4-fluoro-2-methylphenyl)butan-2-one
CID 114347338

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid?
The IUPAC name of 3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid (CID 65063168) is 3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid is Cc1cc(F)ccc1CN(C)CCC(=O)O.
What is the InChIKey of 3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid?
The InChIKey is WFSNFQOKFSZVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-9-7-11(13)4-3-10(9)8-14(2)6-5-12(15)16/h3-4,7H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid?
3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid has a molecular weight of 225.26 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 65063168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).