methyl 4-[(5-fluoro-2-methylphenyl)methyl-methylamino]butanoate

C14H20FNO2 — CID 105374749

IUPACmethyl 4-[(5-fluoro-2-methylphenyl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cc(F)ccc1C
InChIInChI=1S/C14H20FNO2/c1-11-6-7-13(15)9-12(11)10-16(2)8-4-5-14(17)18-3/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyMOUXIJFYNXGXIY-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.52
Rot. Bonds6

About methyl 4-[(5-fluoro-2-methylphenyl)methyl-methylamino]butanoate

methyl 4-[(5-fluoro-2-methylphenyl)methyl-methylamino]butanoate (PubChem CID 105374749) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is methyl 4-[(5-fluoro-2-methylphenyl)methyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5-fluoro-2-methylphenyl)methyl-methylamino]butanoate
PubChem CID105374749
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Namemethyl 4-[(5-fluoro-2-methylphenyl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cc(F)ccc1C
InChIInChI=1S/C14H20FNO2/c1-11-6-7-13(15)9-12(11)10-16(2)8-4-5-14(17)18-3/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyMOUXIJFYNXGXIY-UHFFFAOYSA-N
XLogP2.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate
CID 62011525
methyl 3-[(5-fluoro-2-methylphenyl)methyl-(2-methoxyethyl)amino]propanoate
CID 115970502
4-[(4-fluoro-2-methylphenyl)methyl-methylamino]butanoic acid
CID 65067973
methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate
CID 62012294
5-[(2,5-difluorophenyl)methyl-methylamino]pentan-2-one
CID 115236590
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 60988210
methyl 4-[(2-chloro-3-fluorophenyl)methyl-methylamino]butanoate
CID 112654069
2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid
CID 115463313
3-[(4-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
CID 65063168
methyl 4-[(4-bromo-2,5-dimethoxyphenyl)methyl-methylamino]butanoate
CID 62013666
methyl 4-[(4-aminophenyl)methyl-methylamino]butanoate
CID 43458294
methyl 4-[(4-bromophenyl)methyl-methylamino]butanoate
CID 61415832

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-fluoro-2-methylphenyl)methyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(5-fluoro-2-methylphenyl)methyl-methylamino]butanoate (CID 105374749) is methyl 4-[(5-fluoro-2-methylphenyl)methyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(5-fluoro-2-methylphenyl)methyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(5-fluoro-2-methylphenyl)methyl-methylamino]butanoate is COC(=O)CCCN(C)Cc1cc(F)ccc1C.
What is the InChIKey of methyl 4-[(5-fluoro-2-methylphenyl)methyl-methylamino]butanoate?
The InChIKey is MOUXIJFYNXGXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-11-6-7-13(15)9-12(11)10-16(2)8-4-5-14(17)18-3/h6-7,9H,4-5,8,10H2,1-3H3.
What are the key properties of methyl 4-[(5-fluoro-2-methylphenyl)methyl-methylamino]butanoate?
methyl 4-[(5-fluoro-2-methylphenyl)methyl-methylamino]butanoate has a molecular weight of 253.32 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-fluoro-2-methylphenyl)methyl-methylamino]butanoate is sourced from PubChem (CID 105374749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).