2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid

C15H21NO4 — CID 115463313

IUPAC2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid
SMILESCOC(=O)CCCN(C)Cc1ccccc1CC(=O)O
InChIInChI=1S/C15H21NO4/c1-16(9-5-8-15(19)20-2)11-13-7-4-3-6-12(13)10-14(17)18/h3-4,6-7H,5,8-11H2,1-2H3,(H,17,18)
InChIKeyIDUQXAFDYBBXQA-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.70
Rot. Bonds8

About 2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid

2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid (PubChem CID 115463313) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid
PubChem CID115463313
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid
SMILESCOC(=O)CCCN(C)Cc1ccccc1CC(=O)O
InChIInChI=1S/C15H21NO4/c1-16(9-5-8-15(19)20-2)11-13-7-4-3-6-12(13)10-14(17)18/h3-4,6-7H,5,8-11H2,1-2H3,(H,17,18)
InChIKeyIDUQXAFDYBBXQA-UHFFFAOYSA-N
XLogP1.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(2-chloro-3-fluorophenyl)methyl-methylamino]butanoate
CID 112654069
methyl 4-[(2-fluoro-3-nitrophenyl)methyl-methylamino]butanoate
CID 107350585
3-[(4-methoxy-4-oxobutyl)-methylamino]propanoic acid;hydrochloride
CID 170901625
ethyl 3-[[2-(2-methoxy-2-oxoethyl)phenyl]methyl-methylamino]propanoate
CID 115463319
methyl 4-[methyl(2-phenylsulfanylethyl)amino]butanoate
CID 62013452
methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate
CID 62013288
methyl 4-[(5-fluoro-2-methylphenyl)methyl-methylamino]butanoate
CID 105374749
methyl 3-[(2-ethoxyphenyl)methyl-methylamino]propanoate
CID 60965925
methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate
CID 62012294
4-[(2-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid
CID 113453649
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 2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid (CID 115463313) is 2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid is COC(=O)CCCN(C)Cc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid?
The InChIKey is IDUQXAFDYBBXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-16(9-5-8-15(19)20-2)11-13-7-4-3-6-12(13)10-14(17)18/h3-4,6-7H,5,8-11H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid?
2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid has a molecular weight of 279.34 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 115463313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).