3-[(3,5-dimethylphenyl)methyl-ethylamino]propanoic acid

C14H21NO2 — CID 54898747

IUPAC3-[(3,5-dimethylphenyl)methyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C14H21NO2/c1-4-15(6-5-14(16)17)10-13-8-11(2)7-12(3)9-13/h7-9H,4-6,10H2,1-3H3,(H,16,17)
InChIKeyXTWMUHFOLJYXBO-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.60
Rot. Bonds6

About 3-[(3,5-dimethylphenyl)methyl-ethylamino]propanoic acid

3-[(3,5-dimethylphenyl)methyl-ethylamino]propanoic acid (PubChem CID 54898747) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)methyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3,5-dimethylphenyl)methyl-ethylamino]propanoic acid
PubChem CID54898747
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-[(3,5-dimethylphenyl)methyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C14H21NO2/c1-4-15(6-5-14(16)17)10-13-8-11(2)7-12(3)9-13/h7-9H,4-6,10H2,1-3H3,(H,16,17)
InChIKeyXTWMUHFOLJYXBO-UHFFFAOYSA-N
XLogP2.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)methyl-ethylamino]propanoic acid?
The IUPAC name of 3-[(3,5-dimethylphenyl)methyl-ethylamino]propanoic acid (CID 54898747) is 3-[(3,5-dimethylphenyl)methyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(3,5-dimethylphenyl)methyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[(3,5-dimethylphenyl)methyl-ethylamino]propanoic acid is CCN(CCC(=O)O)Cc1cc(C)cc(C)c1.
What is the InChIKey of 3-[(3,5-dimethylphenyl)methyl-ethylamino]propanoic acid?
The InChIKey is XTWMUHFOLJYXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-15(6-5-14(16)17)10-13-8-11(2)7-12(3)9-13/h7-9H,4-6,10H2,1-3H3,(H,16,17).
What are the key properties of 3-[(3,5-dimethylphenyl)methyl-ethylamino]propanoic acid?
3-[(3,5-dimethylphenyl)methyl-ethylamino]propanoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenyl)methyl-ethylamino]propanoic acid is sourced from PubChem (CID 54898747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).