2-[4-[[ethyl(2-ethylbutyl)amino]methyl]phenyl]propanoic acid

C18H29NO2 — CID 105345788

IUPAC2-[4-[[ethyl(2-ethylbutyl)amino]methyl]phenyl]propanoic acid
SMILESCCC(CC)CN(CC)Cc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C18H29NO2/c1-5-15(6-2)12-19(7-3)13-16-8-10-17(11-9-16)14(4)18(20)21/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,20,21)
InChIKeyANVUTSRCXNSBFH-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.13
Rot. Bonds9

About 2-[4-[[ethyl(2-ethylbutyl)amino]methyl]phenyl]propanoic acid

2-[4-[[ethyl(2-ethylbutyl)amino]methyl]phenyl]propanoic acid (PubChem CID 105345788) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-[4-[[ethyl(2-ethylbutyl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[ethyl(2-ethylbutyl)amino]methyl]phenyl]propanoic acid
PubChem CID105345788
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name2-[4-[[ethyl(2-ethylbutyl)amino]methyl]phenyl]propanoic acid
SMILESCCC(CC)CN(CC)Cc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C18H29NO2/c1-5-15(6-2)12-19(7-3)13-16-8-10-17(11-9-16)14(4)18(20)21/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,20,21)
InChIKeyANVUTSRCXNSBFH-UHFFFAOYSA-N
XLogP4.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[[2-(dimethylamino)ethyl-propylamino]methyl]phenyl]propanoic acid
CID 105345931
2-[4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]phenyl]propanoic acid
CID 105345830
2-[4-(2-ethylbutoxymethyl)phenyl]propanoic acid
CID 114208234
2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid
CID 103267076
2-[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]propanoic acid
CID 105345697
2-[4-[[ethyl(2-methylbutyl)amino]methyl]phenyl]acetic acid
CID 105346105
4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid
CID 106699154
2-[4-(diethylaminomethyl)phenyl]-2-(dimethylamino)acetic acid
CID 84748828
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
2-(4-propylphenyl)propanoic acid
CID 14880971
2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]propanoic acid
CID 105345879
2-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]propanoic acid
CID 105345669

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[ethyl(2-ethylbutyl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[ethyl(2-ethylbutyl)amino]methyl]phenyl]propanoic acid (CID 105345788) is 2-[4-[[ethyl(2-ethylbutyl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[ethyl(2-ethylbutyl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[ethyl(2-ethylbutyl)amino]methyl]phenyl]propanoic acid is CCC(CC)CN(CC)Cc1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[[ethyl(2-ethylbutyl)amino]methyl]phenyl]propanoic acid?
The InChIKey is ANVUTSRCXNSBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-5-15(6-2)12-19(7-3)13-16-8-10-17(11-9-16)14(4)18(20)21/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,20,21).
What are the key properties of 2-[4-[[ethyl(2-ethylbutyl)amino]methyl]phenyl]propanoic acid?
2-[4-[[ethyl(2-ethylbutyl)amino]methyl]phenyl]propanoic acid has a molecular weight of 291.44 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[ethyl(2-ethylbutyl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 105345788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).