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

C15H22FNO2 — CID 110838515

IUPAC2-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid
SMILESCc1cc(C(C)N(C)C(C(=O)O)C(C)C)ccc1F
InChIInChI=1S/C15H22FNO2/c1-9(2)14(15(18)19)17(5)11(4)12-6-7-13(16)10(3)8-12/h6-9,11,14H,1-5H3,(H,18,19)
InChIKeyIVJHPLUALBIMLU-UHFFFAOYSA-N
MW267.34 g/mol
LogP3.24
Rot. Bonds5

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

2-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid (PubChem CID 110838515) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is 2-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid
PubChem CID110838515
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Name2-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid
SMILESCc1cc(C(C)N(C)C(C(=O)O)C(C)C)ccc1F
InChIInChI=1S/C15H22FNO2/c1-9(2)14(15(18)19)17(5)11(4)12-6-7-13(16)10(3)8-12/h6-9,11,14H,1-5H3,(H,18,19)
InChIKeyIVJHPLUALBIMLU-UHFFFAOYSA-N
XLogP3.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 110838634
2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]-3-methylbutanoic acid
CID 116913163
(3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid
CID 42073479
2-[[2-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]amino]-3-hydroxybutanoic acid
CID 82315016
3-(diethylamino)-2-(4-fluoro-3-methylphenyl)propanoic acid
CID 112508985
(4-fluoro-3-methylphenyl)methanediol
CID 45090626
2-(aminomethyl)-1-(4-fluoro-3-methylphenyl)-3-methylbutan-1-ol
CID 65185897
3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid
CID 116942769
2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-(4-fluoro-3-methylphenyl)acetic acid
CID 47000128
2-(3,4-dimethylphenyl)-3-methylbutanoic acid
CID 12604022
(1S)-1-(4-fluoro-3-methylphenyl)ethanamine
CID 45072346
2-[ethyl(2-hydroxyethyl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid
CID 84749017

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid (CID 110838515) is 2-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid is Cc1cc(C(C)N(C)C(C(=O)O)C(C)C)ccc1F.
What is the InChIKey of 2-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid?
The InChIKey is IVJHPLUALBIMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-9(2)14(15(18)19)17(5)11(4)12-6-7-13(16)10(3)8-12/h6-9,11,14H,1-5H3,(H,18,19).
What are the key properties of 2-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid?
2-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid has a molecular weight of 267.34 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 110838515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).