3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid

C14H20FNO2 — CID 110838634

IUPAC3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid
SMILESCc1cc(C(C)N(C)CC(C)C(=O)O)ccc1F
InChIInChI=1S/C14H20FNO2/c1-9-7-12(5-6-13(9)15)11(3)16(4)8-10(2)14(17)18/h5-7,10-11H,8H2,1-4H3,(H,17,18)
InChIKeyTTYVTLVDGYWPPP-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.85
Rot. Bonds5

About 3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid

3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid (PubChem CID 110838634) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid
PubChem CID110838634
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid
SMILESCc1cc(C(C)N(C)CC(C)C(=O)O)ccc1F
InChIInChI=1S/C14H20FNO2/c1-9-7-12(5-6-13(9)15)11(3)16(4)8-10(2)14(17)18/h5-7,10-11H,8H2,1-4H3,(H,17,18)
InChIKeyTTYVTLVDGYWPPP-UHFFFAOYSA-N
XLogP2.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(4-hydroxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 65072257
2-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 110838515
2-methyl-3-[methyl(1-naphthalen-2-ylethyl)amino]propanoic acid
CID 65072356
2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid
CID 65071606
2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]-3-methylbutanoic acid
CID 116913163
3-[1-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 65071757
3-[1-[4-(difluoromethoxy)phenyl]ethyl-methylamino]-2-methylpropanoic acid
CID 65066943
3-(diethylamino)-2-(4-fluoro-3-methylphenyl)propanoic acid
CID 112508985
(3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid
CID 42073479
3-[cyclopropyl-(4-fluoro-3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 91660011
2-[[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]amino]-3-hydroxybutanoic acid
CID 82315016
2-[(3-ethoxy-3-oxopropyl)-methylamino]-2-(4-fluoro-3-methylphenyl)acetic acid
CID 84749032

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid (CID 110838634) is 3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid is Cc1cc(C(C)N(C)CC(C)C(=O)O)ccc1F.
What is the InChIKey of 3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid?
The InChIKey is TTYVTLVDGYWPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-9-7-12(5-6-13(9)15)11(3)16(4)8-10(2)14(17)18/h5-7,10-11H,8H2,1-4H3,(H,17,18).
What are the key properties of 3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid?
3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 110838634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).