2-[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]propanoic acid

C16H25NO2 — CID 105345697

IUPAC2-[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]propanoic acid
SMILESCCCC(C)N(C)Cc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C16H25NO2/c1-5-6-12(2)17(4)11-14-7-9-15(10-8-14)13(3)16(18)19/h7-10,12-13H,5-6,11H2,1-4H3,(H,18,19)
InChIKeyKNHQPOPAEDILFL-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.50
Rot. Bonds7

About 2-[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]propanoic acid

2-[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]propanoic acid (PubChem CID 105345697) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]propanoic acid
PubChem CID105345697
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]propanoic acid
SMILESCCCC(C)N(C)Cc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C16H25NO2/c1-5-6-12(2)17(4)11-14-7-9-15(10-8-14)13(3)16(18)19/h7-10,12-13H,5-6,11H2,1-4H3,(H,18,19)
InChIKeyKNHQPOPAEDILFL-UHFFFAOYSA-N
XLogP3.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.50
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-propylphenyl)propanoic acid
CID 14880971
methyl 4-[[methyl(pentan-2-yl)amino]methyl]benzoate
CID 43430064
[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]boronic acid
CID 54970676
2-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]propanoic acid
CID 105345669
3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]butanoic acid
CID 117042175
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
2-[4-[[ethyl(2-ethylbutyl)amino]methyl]phenyl]propanoic acid
CID 105345788
N-methyl-N-[[4-[1-(propylamino)propan-2-yl]phenyl]methyl]pentan-2-amine
CID 105347096
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
(2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid
CID 141071561
2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]propanoic acid
CID 105345879

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]propanoic acid (CID 105345697) is 2-[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]propanoic acid is CCCC(C)N(C)Cc1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]propanoic acid?
The InChIKey is KNHQPOPAEDILFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-6-12(2)17(4)11-14-7-9-15(10-8-14)13(3)16(18)19/h7-10,12-13H,5-6,11H2,1-4H3,(H,18,19).
What are the key properties of 2-[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]propanoic acid?
2-[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]propanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 105345697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).