2,2-dimethyl-3-[(4-propylphenyl)methylamino]propanoic acid

C15H23NO2 — CID 115136546

IUPAC2,2-dimethyl-3-[(4-propylphenyl)methylamino]propanoic acid
SMILESCCCc1ccc(CNCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C15H23NO2/c1-4-5-12-6-8-13(9-7-12)10-16-11-15(2,3)14(17)18/h6-9,16H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyPECPJIMWJJKSDP-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.84
Rot. Bonds7

About 2,2-dimethyl-3-[(4-propylphenyl)methylamino]propanoic acid

2,2-dimethyl-3-[(4-propylphenyl)methylamino]propanoic acid (PubChem CID 115136546) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(4-propylphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(4-propylphenyl)methylamino]propanoic acid
PubChem CID115136546
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name2,2-dimethyl-3-[(4-propylphenyl)methylamino]propanoic acid
SMILESCCCc1ccc(CNCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C15H23NO2/c1-4-5-12-6-8-13(9-7-12)10-16-11-15(2,3)14(17)18/h6-9,16H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyPECPJIMWJJKSDP-UHFFFAOYSA-N
XLogP2.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-3-[2-(4-propylphenyl)ethylamino]propanoic acid
CID 115136637
3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid
CID 115136553
2,2-dimethyl-3-(pyridin-4-ylmethylamino)propanoic acid
CID 79628858
N-[[4-(4-propylphenyl)phenyl]methyl]ethanamine
CID 63424945
3-[[2-(4-butylphenyl)acetyl]amino]-2,2-dimethylpropanoic acid
CID 81369144
2-methyl-2-[4-(4-propylphenyl)butanoylamino]propanoic acid
CID 82224505
N-[(4-propylphenyl)methyl]propan-1-amine
CID 60657533
2-hydroxy-3-[(4-hydroxyphenyl)methylamino]-2-methylpropanoic acid
CID 114331776
2-methyl-2-[(4-propylphenyl)carbamoylamino]propanoic acid
CID 61265165
3-[(3-cyanophenyl)methylamino]-2,2-dimethylpropanoic acid
CID 79623839
3-oxo-3-[(4-propylphenyl)methylamino]propanoic acid
CID 115163381
3-[(4-chlorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
CID 104643847

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(4-propylphenyl)methylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(4-propylphenyl)methylamino]propanoic acid (CID 115136546) is 2,2-dimethyl-3-[(4-propylphenyl)methylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(4-propylphenyl)methylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(4-propylphenyl)methylamino]propanoic acid is CCCc1ccc(CNCC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2,2-dimethyl-3-[(4-propylphenyl)methylamino]propanoic acid?
The InChIKey is PECPJIMWJJKSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-5-12-6-8-13(9-7-12)10-16-11-15(2,3)14(17)18/h6-9,16H,4-5,10-11H2,1-3H3,(H,17,18).
What are the key properties of 2,2-dimethyl-3-[(4-propylphenyl)methylamino]propanoic acid?
2,2-dimethyl-3-[(4-propylphenyl)methylamino]propanoic acid has a molecular weight of 249.35 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(4-propylphenyl)methylamino]propanoic acid is sourced from PubChem (CID 115136546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).