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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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).