3-[4-[[4-[3-(dimethylamino)propyl]anilino]methyl]phenyl]propanoic acid

C21H28N2O2 — CID 91109497

IUPAC3-[4-[[4-[3-(dimethylamino)propyl]anilino]methyl]phenyl]propanoic acid
SMILESCN(C)CCCc1ccc(NCc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C21H28N2O2/c1-23(2)15-3-4-17-9-12-20(13-10-17)22-16-19-7-5-18(6-8-19)11-14-21(24)25/h5-10,12-13,22H,3-4,11,14-16H2,1-2H3,(H,24,25)
InChIKeySJGMBBCTGVLCFV-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.81
Rot. Bonds10

About 3-[4-[[4-[3-(dimethylamino)propyl]anilino]methyl]phenyl]propanoic acid

3-[4-[[4-[3-(dimethylamino)propyl]anilino]methyl]phenyl]propanoic acid (PubChem CID 91109497) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 3-[4-[[4-[3-(dimethylamino)propyl]anilino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-[3-(dimethylamino)propyl]anilino]methyl]phenyl]propanoic acid
PubChem CID91109497
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name3-[4-[[4-[3-(dimethylamino)propyl]anilino]methyl]phenyl]propanoic acid
SMILESCN(C)CCCc1ccc(NCc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C21H28N2O2/c1-23(2)15-3-4-17-9-12-20(13-10-17)22-16-19-7-5-18(6-8-19)11-14-21(24)25/h5-10,12-13,22H,3-4,11,14-16H2,1-2H3,(H,24,25)
InChIKeySJGMBBCTGVLCFV-UHFFFAOYSA-N
XLogP3.81
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-[[4-[3-(dimethylamino)propyl]anilino]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-[3-(dimethylamino)propoxy]phenyl]propanoic acid
CID 20986252
3-[4-butyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 95532524
N-[4-(benzylamino)phenyl]-3-(dimethylamino)propanamide
CID 141036674
3-[4-[[4-(N-ethyl-C-phenylcarbonimidoyl)phenyl]methylamino]phenyl]propanoic acid
CID 88581480
3-[4-(methylaminomethyl)phenyl]propanoic acid
CID 138583919
3-[4-(prop-2-enylamino)phenyl]propanoic acid
CID 21163444
3-[3-(4-chlorophenyl)propyl-methylamino]propanoic acid
CID 19776431
3-[4-[[3-(4-methylphenyl)phenyl]methylamino]phenyl]propanoic acid
CID 54583099
3-[4-[(3-carbamoylphenyl)methylamino]phenyl]propanoic acid
CID 24825506
4-[4-[(dimethylamino)methyl]phenyl]butanoic acid
CID 117316229
4-[4-[(2-ethoxyphenyl)methylamino]phenyl]butanoic acid
CID 21037057
3-[3-(dimethylamino)propyl-(2-phenylethyl)amino]propanoic acid
CID 82330379

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[3-(dimethylamino)propyl]anilino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-[3-(dimethylamino)propyl]anilino]methyl]phenyl]propanoic acid (CID 91109497) is 3-[4-[[4-[3-(dimethylamino)propyl]anilino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-[3-(dimethylamino)propyl]anilino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-[3-(dimethylamino)propyl]anilino]methyl]phenyl]propanoic acid is CN(C)CCCc1ccc(NCc2ccc(CCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[[4-[3-(dimethylamino)propyl]anilino]methyl]phenyl]propanoic acid?
The InChIKey is SJGMBBCTGVLCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-23(2)15-3-4-17-9-12-20(13-10-17)22-16-19-7-5-18(6-8-19)11-14-21(24)25/h5-10,12-13,22H,3-4,11,14-16H2,1-2H3,(H,24,25).
What are the key properties of 3-[4-[[4-[3-(dimethylamino)propyl]anilino]methyl]phenyl]propanoic acid?
3-[4-[[4-[3-(dimethylamino)propyl]anilino]methyl]phenyl]propanoic acid has a molecular weight of 340.47 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[3-(dimethylamino)propyl]anilino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 91109497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).