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

C15H23NO2 — CID 84758615

IUPAC3-[3-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
SMILESCCCCN(C)Cc1cccc(CCC(=O)O)c1
InChIInChI=1S/C15H23NO2/c1-3-4-10-16(2)12-14-7-5-6-13(11-14)8-9-15(17)18/h5-7,11H,3-4,8-10,12H2,1-2H3,(H,17,18)
InChIKeyKIDZCNGJSABYOI-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.94
Rot. Bonds8

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

3-[3-[[butyl(methyl)amino]methyl]phenyl]propanoic acid (PubChem CID 84758615) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 3-[3-[[butyl(methyl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
PubChem CID84758615
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name3-[3-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
SMILESCCCCN(C)Cc1cccc(CCC(=O)O)c1
InChIInChI=1S/C15H23NO2/c1-3-4-10-16(2)12-14-7-5-6-13(11-14)8-9-15(17)18/h5-7,11H,3-4,8-10,12H2,1-2H3,(H,17,18)
InChIKeyKIDZCNGJSABYOI-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

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

3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
CID 84758649
3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid
CID 59509204
ethane;3-[3-[[3-phenylpropyl(propanoyl)amino]methyl]phenyl]propanoic acid
CID 169427528
5-[benzyl(methyl)amino]pentanoic acid
CID 28972352
3-[[butyl(methyl)amino]methyl]benzohydrazide
CID 63569748
methyl 3-[[butyl(methyl)amino]methyl]benzoate
CID 78791084
3-[3-(nonoxymethyl)phenyl]propanoic acid
CID 67860253
5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid
CID 61417598
(E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375462
N-methyl-N-[(3-methylphenyl)methyl]pentan-1-amine
CID 71201517
2-[propyl-[(3-propylphenyl)methyl]amino]acetic acid
CID 122040180
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[butyl(methyl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[butyl(methyl)amino]methyl]phenyl]propanoic acid (CID 84758615) is 3-[3-[[butyl(methyl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[butyl(methyl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[butyl(methyl)amino]methyl]phenyl]propanoic acid is CCCCN(C)Cc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[[butyl(methyl)amino]methyl]phenyl]propanoic acid?
The InChIKey is KIDZCNGJSABYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-4-10-16(2)12-14-7-5-6-13(11-14)8-9-15(17)18/h5-7,11H,3-4,8-10,12H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-[[butyl(methyl)amino]methyl]phenyl]propanoic acid?
3-[3-[[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-[3-[[butyl(methyl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 84758615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).