3-[ethyl-[(3-fluoro-4-methylphenyl)methyl]amino]-2-methylpropanoic acid

C14H20FNO2 — CID 65062098

IUPAC3-[ethyl-[(3-fluoro-4-methylphenyl)methyl]amino]-2-methylpropanoic acid
SMILESCCN(Cc1ccc(C)c(F)c1)CC(C)C(=O)O
InChIInChI=1S/C14H20FNO2/c1-4-16(8-11(3)14(17)18)9-12-6-5-10(2)13(15)7-12/h5-7,11H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyXWFYJKGKJIVIPJ-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.68
Rot. Bonds6

About 3-[ethyl-[(3-fluoro-4-methylphenyl)methyl]amino]-2-methylpropanoic acid

3-[ethyl-[(3-fluoro-4-methylphenyl)methyl]amino]-2-methylpropanoic acid (PubChem CID 65062098) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-[ethyl-[(3-fluoro-4-methylphenyl)methyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(3-fluoro-4-methylphenyl)methyl]amino]-2-methylpropanoic acid
PubChem CID65062098
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name3-[ethyl-[(3-fluoro-4-methylphenyl)methyl]amino]-2-methylpropanoic acid
SMILESCCN(Cc1ccc(C)c(F)c1)CC(C)C(=O)O
InChIInChI=1S/C14H20FNO2/c1-4-16(8-11(3)14(17)18)9-12-6-5-10(2)13(15)7-12/h5-7,11H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyXWFYJKGKJIVIPJ-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-fluoro-4-methylphenyl)methyl-propylamino]acetic acid
CID 65064590
4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid
CID 106699154
3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62852593
2-[(3-fluoro-4-methylphenyl)methyl-propan-2-ylamino]acetic acid
CID 65056699
3-[(2-bromo-4-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 55122575
2-[ethyl-[(4-fluoro-3-methylphenyl)methyl]amino]acetic acid
CID 65063229
3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 106865226
ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
CID 70640795
methyl 4-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorobenzoate
CID 103749530
2-methyl-3-[3-methylbutyl-[(4-methylphenyl)methyl]amino]propanoic acid
CID 82328907
(2S)-3-[cyclopropyl-(3-fluoro-4-methylbenzoyl)amino]-2-methylpropanoic acid
CID 124691127
2-[(3-fluoro-4-methylphenyl)methylamino]pentanoic acid
CID 65055420

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(3-fluoro-4-methylphenyl)methyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[(3-fluoro-4-methylphenyl)methyl]amino]-2-methylpropanoic acid (CID 65062098) is 3-[ethyl-[(3-fluoro-4-methylphenyl)methyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[(3-fluoro-4-methylphenyl)methyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[(3-fluoro-4-methylphenyl)methyl]amino]-2-methylpropanoic acid is CCN(Cc1ccc(C)c(F)c1)CC(C)C(=O)O.
What is the InChIKey of 3-[ethyl-[(3-fluoro-4-methylphenyl)methyl]amino]-2-methylpropanoic acid?
The InChIKey is XWFYJKGKJIVIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-4-16(8-11(3)14(17)18)9-12-6-5-10(2)13(15)7-12/h5-7,11H,4,8-9H2,1-3H3,(H,17,18).
What are the key properties of 3-[ethyl-[(3-fluoro-4-methylphenyl)methyl]amino]-2-methylpropanoic acid?
3-[ethyl-[(3-fluoro-4-methylphenyl)methyl]amino]-2-methylpropanoic acid has a molecular weight of 253.32 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(3-fluoro-4-methylphenyl)methyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 65062098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).