methyl 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]-3-methylbutanoate

C15H22FNO2 — CID 116960466

IUPACmethyl 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]-3-methylbutanoate
SMILESCNC(c1ccc(F)c(C)c1)C(C(=O)OC)C(C)C
InChIInChI=1S/C15H22FNO2/c1-9(2)13(15(18)19-5)14(17-4)11-6-7-12(16)10(3)8-11/h6-9,13-14,17H,1-5H3
InChIKeyWQROACQKQAHGBC-UHFFFAOYSA-N
MW267.34 g/mol
LogP2.84
Rot. Bonds5

About methyl 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]-3-methylbutanoate

methyl 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]-3-methylbutanoate (PubChem CID 116960466) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is methyl 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]-3-methylbutanoate
PubChem CID116960466
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Namemethyl 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]-3-methylbutanoate
SMILESCNC(c1ccc(F)c(C)c1)C(C(=O)OC)C(C)C
InChIInChI=1S/C15H22FNO2/c1-9(2)13(15(18)19-5)14(17-4)11-6-7-12(16)10(3)8-11/h6-9,13-14,17H,1-5H3
InChIKeyWQROACQKQAHGBC-UHFFFAOYSA-N
XLogP2.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-fluoro-3-methylphenyl)-N,2,3-trimethylbutan-1-amine
CID 79746964
[1-(4-fluoro-3-methylphenyl)-2-methylpropyl]hydrazine
CID 105199475
methyl 3-methyl-2-[methylamino(1H-pyrrol-3-yl)methyl]butanoate
CID 116960470
methyl 5-(4-fluoro-3-methylphenyl)-5-hydroxy-4-(methylamino)pentanoate
CID 82349042
1-(4-fluoro-3-methylphenyl)-N'-methylmethanediamine
CID 116939268
2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]-3-methylbutanoic acid
CID 116913163
2-(aminomethyl)-1-(4-fluoro-3-methylphenyl)-3-methylbutan-1-ol
CID 65185897
methyl 2-[(5-chloro-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 114859951
methyl 2-[(5-bromo-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 55071559
1-(4-fluoro-3-methylphenyl)-N,2,2-trimethylpropan-1-amine
CID 62394130
(1S)-1-(4-fluoro-3-methylphenyl)ethanamine
CID 45072346
(3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid
CID 42073479

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]-3-methylbutanoate (CID 116960466) is methyl 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]-3-methylbutanoate is CNC(c1ccc(F)c(C)c1)C(C(=O)OC)C(C)C.
What is the InChIKey of methyl 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]-3-methylbutanoate?
The InChIKey is WQROACQKQAHGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-9(2)13(15(18)19-5)14(17-4)11-6-7-12(16)10(3)8-11/h6-9,13-14,17H,1-5H3.
What are the key properties of methyl 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]-3-methylbutanoate?
methyl 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]-3-methylbutanoate has a molecular weight of 267.34 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]-3-methylbutanoate is sourced from PubChem (CID 116960466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).