2-[4-[[2-(dimethylamino)ethyl-propylamino]methyl]phenyl]propanoic acid

C17H28N2O2 — CID 105345931

IUPAC2-[4-[[2-(dimethylamino)ethyl-propylamino]methyl]phenyl]propanoic acid
SMILESCCCN(CCN(C)C)Cc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C17H28N2O2/c1-5-10-19(12-11-18(3)4)13-15-6-8-16(9-7-15)14(2)17(20)21/h6-9,14H,5,10-13H2,1-4H3,(H,20,21)
InChIKeyPAIWXSOOOOBXAN-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.65
Rot. Bonds9

About 2-[4-[[2-(dimethylamino)ethyl-propylamino]methyl]phenyl]propanoic acid

2-[4-[[2-(dimethylamino)ethyl-propylamino]methyl]phenyl]propanoic acid (PubChem CID 105345931) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-[4-[[2-(dimethylamino)ethyl-propylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[2-(dimethylamino)ethyl-propylamino]methyl]phenyl]propanoic acid
PubChem CID105345931
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name2-[4-[[2-(dimethylamino)ethyl-propylamino]methyl]phenyl]propanoic acid
SMILESCCCN(CCN(C)C)Cc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C17H28N2O2/c1-5-10-19(12-11-18(3)4)13-15-6-8-16(9-7-15)14(2)17(20)21/h6-9,14H,5,10-13H2,1-4H3,(H,20,21)
InChIKeyPAIWXSOOOOBXAN-UHFFFAOYSA-N
XLogP2.65
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]propanoic acid
CID 105345697
2-[4-[[ethyl(2-ethylbutyl)amino]methyl]phenyl]propanoic acid
CID 105345788
2-[4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]phenyl]propanoic acid
CID 105345830
2-(4-propylphenyl)propanoic acid
CID 14880971
N'-ethyl-N,N-dimethyl-N'-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine
CID 782609
2-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]propanoic acid
CID 105345669
3-[(4-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]-2-methylpropanoic acid
CID 82330005
4-[(dipropylamino)methyl]benzoic acid;hydrochloride
CID 75531543
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]propanoic acid
CID 105345879
2-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]propanehydrazide
CID 105351961
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(dimethylamino)ethyl-propylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[2-(dimethylamino)ethyl-propylamino]methyl]phenyl]propanoic acid (CID 105345931) is 2-[4-[[2-(dimethylamino)ethyl-propylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[2-(dimethylamino)ethyl-propylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[2-(dimethylamino)ethyl-propylamino]methyl]phenyl]propanoic acid is CCCN(CCN(C)C)Cc1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-(dimethylamino)ethyl-propylamino]methyl]phenyl]propanoic acid?
The InChIKey is PAIWXSOOOOBXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-5-10-19(12-11-18(3)4)13-15-6-8-16(9-7-15)14(2)17(20)21/h6-9,14H,5,10-13H2,1-4H3,(H,20,21).
What are the key properties of 2-[4-[[2-(dimethylamino)ethyl-propylamino]methyl]phenyl]propanoic acid?
2-[4-[[2-(dimethylamino)ethyl-propylamino]methyl]phenyl]propanoic acid has a molecular weight of 292.42 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(dimethylamino)ethyl-propylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 105345931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).