2-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid

C15H22FNO2 — CID 115250452

IUPAC2-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CN(C)CCc1cccc(F)c1)C(=O)O
InChIInChI=1S/C15H22FNO2/c1-11(2)14(15(18)19)10-17(3)8-7-12-5-4-6-13(16)9-12/h4-6,9,11,14H,7-8,10H2,1-3H3,(H,18,19)
InChIKeyDDSXZEHRTNJIAT-UHFFFAOYSA-N
MW267.34 g/mol
LogP2.66
Rot. Bonds7

About 2-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid

2-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid (PubChem CID 115250452) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is 2-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid
PubChem CID115250452
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Name2-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CN(C)CCc1cccc(F)c1)C(=O)O
InChIInChI=1S/C15H22FNO2/c1-11(2)14(15(18)19)10-17(3)8-7-12-5-4-6-13(16)9-12/h4-6,9,11,14H,7-8,10H2,1-3H3,(H,18,19)
InChIKeyDDSXZEHRTNJIAT-UHFFFAOYSA-N
XLogP2.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N'-[2-(3-fluorophenyl)ethyl]-N',2-dimethylpropane-1,3-diamine
CID 115198892
2-[[2-(4-bromophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid
CID 115250444
methyl 4-[2-(3-fluorophenyl)ethyl-methylamino]-3-hydroxybutanoate
CID 115123467
2-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]butan-1-ol
CID 115251116
2-[2-[2-(3-fluorophenyl)ethylamino]propyl-methylamino]ethanol
CID 131897473
3-[2-(3-chlorophenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 112510600
3-[2-(3-fluorophenyl)ethyl-methylamino]propan-1-ol
CID 115217213
1-[2-(3-fluorophenyl)ethyl]-1-methylurea
CID 115168709
2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid
CID 104548693
2-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115221720
1-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246649
4-[2-(3-fluorophenyl)ethyl-methylamino]butan-1-ol
CID 115217920

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid (CID 115250452) is 2-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid is CC(C)C(CN(C)CCc1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid?
The InChIKey is DDSXZEHRTNJIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-11(2)14(15(18)19)10-17(3)8-7-12-5-4-6-13(16)9-12/h4-6,9,11,14H,7-8,10H2,1-3H3,(H,18,19).
What are the key properties of 2-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid?
2-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid has a molecular weight of 267.34 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 115250452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).