3-[methyl(2-phenylbutyl)amino]propanoic acid

C14H21NO2 — CID 122037378

IUPAC3-[methyl(2-phenylbutyl)amino]propanoic acid
SMILESCCC(CN(C)CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H21NO2/c1-3-12(13-7-5-4-6-8-13)11-15(2)10-9-14(16)17/h4-8,12H,3,9-11H2,1-2H3,(H,16,17)
InChIKeyDZEFKOQPAVQSKN-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.59
Rot. Bonds7

About 3-[methyl(2-phenylbutyl)amino]propanoic acid

3-[methyl(2-phenylbutyl)amino]propanoic acid (PubChem CID 122037378) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[methyl(2-phenylbutyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl(2-phenylbutyl)amino]propanoic acid
PubChem CID122037378
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-[methyl(2-phenylbutyl)amino]propanoic acid
SMILESCCC(CN(C)CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H21NO2/c1-3-12(13-7-5-4-6-8-13)11-15(2)10-9-14(16)17/h4-8,12H,3,9-11H2,1-2H3,(H,16,17)
InChIKeyDZEFKOQPAVQSKN-UHFFFAOYSA-N
XLogP2.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2,2-diphenylethyl(methyl)amino]propanoic acid
CID 107292983
N,3-dimethyl-N-(2-phenylbutyl)butan-1-amine
CID 66612939
N-(2-ethoxyethyl)-N-methyl-2-phenylbutan-1-amine
CID 71031505
3-[(3-amino-2-phenylpropyl)-methylamino]-N-methylpropanamide
CID 106914853
3-[methyl-(3-methyl-2-phenylpentanoyl)amino]propanoic acid
CID 60990079
ethane;3-phenylpentanoic acid
CID 142147200
6-phenyloctan-3-one
CID 83936524
3-[1-phenylpropyl(propyl)amino]propanoic acid
CID 119135012
3-[2-hydroxybutyl(methyl)amino]propanoic acid
CID 60986786
3-[(2-hydroxy-2-phenylacetyl)-methylamino]propanoic acid
CID 60989999
3-[(2-hydroxy-2-pyridin-3-ylethyl)-methylamino]propanoic acid
CID 82216497
2-[ethyl(3-phenylpentanoyl)amino]acetic acid
CID 119206232

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-phenylbutyl)amino]propanoic acid?
The IUPAC name of 3-[methyl(2-phenylbutyl)amino]propanoic acid (CID 122037378) is 3-[methyl(2-phenylbutyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl(2-phenylbutyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl(2-phenylbutyl)amino]propanoic acid is CCC(CN(C)CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-[methyl(2-phenylbutyl)amino]propanoic acid?
The InChIKey is DZEFKOQPAVQSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-12(13-7-5-4-6-8-13)11-15(2)10-9-14(16)17/h4-8,12H,3,9-11H2,1-2H3,(H,16,17).
What are the key properties of 3-[methyl(2-phenylbutyl)amino]propanoic acid?
3-[methyl(2-phenylbutyl)amino]propanoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-phenylbutyl)amino]propanoic acid is sourced from PubChem (CID 122037378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).