4-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]butanoic acid

C14H20FNO2 — CID 115218770

IUPAC4-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]butanoic acid
SMILESCc1cc(CCN(C)CCCC(=O)O)ccc1F
InChIInChI=1S/C14H20FNO2/c1-11-10-12(5-6-13(11)15)7-9-16(2)8-3-4-14(17)18/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,18)
InChIKeyBVIMDCRYTFLGEO-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.47
Rot. Bonds7

About 4-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]butanoic acid

4-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]butanoic acid (PubChem CID 115218770) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]butanoic acid
PubChem CID115218770
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name4-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]butanoic acid
SMILESCc1cc(CCN(C)CCCC(=O)O)ccc1F
InChIInChI=1S/C14H20FNO2/c1-11-10-12(5-6-13(11)15)7-9-16(2)8-3-4-14(17)18/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,18)
InChIKeyBVIMDCRYTFLGEO-UHFFFAOYSA-N
XLogP2.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(4-chlorophenyl)ethyl-methylamino]butanoic acid
CID 115218768
3-chloro-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylpropan-1-amine
CID 115215920
[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]methanol
CID 115229428
5-[2-(4-chlorophenyl)ethyl-methylamino]pentanoic acid
CID 115219153
4-[(2-fluoro-5-methylphenyl)methyl-methylamino]butanoic acid
CID 106835028
5-[2-(4-ethylphenyl)ethyl-methylamino]pentanoic acid
CID 115219149
4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid
CID 115218804
4-(4-fluoro-3-methylphenyl)-N',N'-dimethylbutanehydrazide
CID 116847682
N-[2-(4-fluoro-3-methylphenyl)ethyl]-2-hydroxy-N-methylpropanamide
CID 115141021
3-[3-(4-chlorophenyl)propyl-methylamino]propanoic acid
CID 19776431
5-(3-fluoro-4-methylphenyl)pentanoic acid
CID 169495010
4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]butanoic acid
CID 115218797

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]butanoic acid?
The IUPAC name of 4-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]butanoic acid (CID 115218770) is 4-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]butanoic acid?
The canonical SMILES for 4-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]butanoic acid is Cc1cc(CCN(C)CCCC(=O)O)ccc1F.
What is the InChIKey of 4-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]butanoic acid?
The InChIKey is BVIMDCRYTFLGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-11-10-12(5-6-13(11)15)7-9-16(2)8-3-4-14(17)18/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,18).
What are the key properties of 4-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]butanoic acid?
4-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]butanoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]butanoic acid is sourced from PubChem (CID 115218770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).