4-[[2-(dimethylamino)ethyl-(3-phenylpropyl)amino]methyl]benzoic acid

C21H28N2O2 — CID 122034298

IUPAC4-[[2-(dimethylamino)ethyl-(3-phenylpropyl)amino]methyl]benzoic acid
SMILESCN(C)CCN(CCCc1ccccc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H28N2O2/c1-22(2)15-16-23(14-6-9-18-7-4-3-5-8-18)17-19-10-12-20(13-11-19)21(24)25/h3-5,7-8,10-13H,6,9,14-17H2,1-2H3,(H,24,25)
InChIKeyVAGZVJOEUDPQDI-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.38
Rot. Bonds10

About 4-[[2-(dimethylamino)ethyl-(3-phenylpropyl)amino]methyl]benzoic acid

4-[[2-(dimethylamino)ethyl-(3-phenylpropyl)amino]methyl]benzoic acid (PubChem CID 122034298) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)ethyl-(3-phenylpropyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(dimethylamino)ethyl-(3-phenylpropyl)amino]methyl]benzoic acid
PubChem CID122034298
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name4-[[2-(dimethylamino)ethyl-(3-phenylpropyl)amino]methyl]benzoic acid
SMILESCN(C)CCN(CCCc1ccccc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H28N2O2/c1-22(2)15-16-23(14-6-9-18-7-4-3-5-8-18)17-19-10-12-20(13-11-19)21(24)25/h3-5,7-8,10-13H,6,9,14-17H2,1-2H3,(H,24,25)
InChIKeyVAGZVJOEUDPQDI-UHFFFAOYSA-N
XLogP3.38
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[[benzyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 68520532
N'-ethyl-N,N-dimethyl-N'-(3-phenylpropyl)ethane-1,2-diamine
CID 2059221
N,N-dibenzyl-3-phenylpropan-1-amine
CID 3867567
4-[(dipropylamino)methyl]benzoic acid;hydrochloride
CID 75531543
4-[3-[methyl(propan-2-yl)amino]propyl]benzoic acid
CID 20738362
N-benzyl-N-[2-(dimethylamino)ethyl]-4-hydroxybutanamide
CID 79200837
4-[[3-carboxypropyl(propyl)amino]methyl]benzoic acid
CID 59265022
4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid
CID 23546291
benzoic acid;N-benzyl-N-ethylethanamine
CID 86113086
4-(dibenzylcarbamoyl)benzoic acid
CID 67563328
4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
CID 66774944
[4-[2-(dimethylamino)ethyl]phenyl]-phenylmethanone
CID 44720417

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)ethyl-(3-phenylpropyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[2-(dimethylamino)ethyl-(3-phenylpropyl)amino]methyl]benzoic acid (CID 122034298) is 4-[[2-(dimethylamino)ethyl-(3-phenylpropyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(dimethylamino)ethyl-(3-phenylpropyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(dimethylamino)ethyl-(3-phenylpropyl)amino]methyl]benzoic acid is CN(C)CCN(CCCc1ccccc1)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(dimethylamino)ethyl-(3-phenylpropyl)amino]methyl]benzoic acid?
The InChIKey is VAGZVJOEUDPQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-22(2)15-16-23(14-6-9-18-7-4-3-5-8-18)17-19-10-12-20(13-11-19)21(24)25/h3-5,7-8,10-13H,6,9,14-17H2,1-2H3,(H,24,25).
What are the key properties of 4-[[2-(dimethylamino)ethyl-(3-phenylpropyl)amino]methyl]benzoic acid?
4-[[2-(dimethylamino)ethyl-(3-phenylpropyl)amino]methyl]benzoic acid has a molecular weight of 340.47 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)ethyl-(3-phenylpropyl)amino]methyl]benzoic acid is sourced from PubChem (CID 122034298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).