3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid

C15H23NO2 — CID 84758649

IUPAC3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
SMILESCCCCN(C)Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H23NO2/c1-3-4-11-16(2)12-14-7-5-13(6-8-14)9-10-15(17)18/h5-8H,3-4,9-12H2,1-2H3,(H,17,18)
InChIKeySGNZTTXSFDJOFK-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.94
Rot. Bonds8

About 3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid

3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid (PubChem CID 84758649) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
PubChem CID84758649
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
SMILESCCCCN(C)Cc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H23NO2/c1-3-4-11-16(2)12-14-7-5-13(6-8-14)9-10-15(17)18/h5-8H,3-4,9-12H2,1-2H3,(H,17,18)
InChIKeySGNZTTXSFDJOFK-UHFFFAOYSA-N
XLogP2.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
CID 84758615
5-[methyl-[(4-propylphenyl)methyl]amino]pentan-2-one
CID 115236578
4-[(4-hydroxyphenyl)methyl-methylamino]butanoic acid
CID 65068076
5-[benzyl(methyl)amino]pentanoic acid
CID 28972352
N-[[4-[2-(ethylamino)ethyl]phenyl]methyl]-N-methylbutan-1-amine
CID 105346574
3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328171
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
5-[2-(4-ethylphenyl)ethyl-methylamino]pentanoic acid
CID 115219149
4-[(4-carbamoylphenyl)methyl-methylamino]butanoic acid
CID 55005830
4-[4-[(dimethylamino)methyl]phenyl]butanoic acid
CID 117316229
N-[[4-[2-(tert-butylamino)ethyl]phenyl]methyl]-N-methylbutan-1-amine
CID 105346572
N-methyl-N-[(4-trimethylsilylphenyl)methyl]butan-1-amine
CID 103438251

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid (CID 84758649) is 3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid is CCCCN(C)Cc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid?
The InChIKey is SGNZTTXSFDJOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-4-11-16(2)12-14-7-5-13(6-8-14)9-10-15(17)18/h5-8H,3-4,9-12H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid?
3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid has a molecular weight of 249.35 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 84758649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).