2-(2,6-dimethyl-N-pentylanilino)propanoic acid

C16H25NO2 — CID 70524742

IUPAC2-(2,6-dimethyl-N-pentylanilino)propanoic acid
SMILESCCCCCN(c1c(C)cccc1C)C(C)C(=O)O
InChIInChI=1S/C16H25NO2/c1-5-6-7-11-17(14(4)16(18)19)15-12(2)9-8-10-13(15)3/h8-10,14H,5-7,11H2,1-4H3,(H,18,19)
InChIKeyDXIMNDGGIGTWMF-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.77
Rot. Bonds7

About 2-(2,6-dimethyl-N-pentylanilino)propanoic acid

2-(2,6-dimethyl-N-pentylanilino)propanoic acid (PubChem CID 70524742) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-(2,6-dimethyl-N-pentylanilino)propanoic acid.

Molecular Properties

Compound Name2-(2,6-dimethyl-N-pentylanilino)propanoic acid
PubChem CID70524742
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-(2,6-dimethyl-N-pentylanilino)propanoic acid
SMILESCCCCCN(c1c(C)cccc1C)C(C)C(=O)O
InChIInChI=1S/C16H25NO2/c1-5-6-7-11-17(14(4)16(18)19)15-12(2)9-8-10-13(15)3/h8-10,14H,5-7,11H2,1-4H3,(H,18,19)
InChIKeyDXIMNDGGIGTWMF-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(N-heptyl-2,6-dimethylanilino)-2-methylpropanoic acid
CID 82319077
3-(N-heptyl-2,6-dimethylanilino)propanoic acid
CID 82319047
(2R)-2-(N-ethyl-2-methylanilino)propanoic acid
CID 124509883
2-(N-butyl-2,6-dimethylanilino)acetic acid
CID 70523959
(2S)-2-(N-octylanilino)propanamide
CID 138373855
2-(2,6-dimethylphenyl)hexanoic acid
CID 66815407
2-bromo-3-methyl-N-pentyl-N-propan-2-ylbenzamide
CID 107982464
2-[di(undecyl)amino]propanoic acid
CID 101313686
(2S)-2-(didecylamino)propanoic acid
CID 54553800
(2S)-2-(3,4-dimethyl-N-propylanilino)propanoic acid
CID 100517847
3-(2-ethyl-6-methyl-N-pentanoylanilino)-2-methylpropanoic acid
CID 82320927
sodium;hydride;(2S)-2-[N-(4-sulfanylbutyl)anilino]propanoic acid
CID 173287382

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-N-pentylanilino)propanoic acid?
The IUPAC name of 2-(2,6-dimethyl-N-pentylanilino)propanoic acid (CID 70524742) is 2-(2,6-dimethyl-N-pentylanilino)propanoic acid.
What is the SMILES notation for 2-(2,6-dimethyl-N-pentylanilino)propanoic acid?
The canonical SMILES for 2-(2,6-dimethyl-N-pentylanilino)propanoic acid is CCCCCN(c1c(C)cccc1C)C(C)C(=O)O.
What is the InChIKey of 2-(2,6-dimethyl-N-pentylanilino)propanoic acid?
The InChIKey is DXIMNDGGIGTWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-6-7-11-17(14(4)16(18)19)15-12(2)9-8-10-13(15)3/h8-10,14H,5-7,11H2,1-4H3,(H,18,19).
What are the key properties of 2-(2,6-dimethyl-N-pentylanilino)propanoic acid?
2-(2,6-dimethyl-N-pentylanilino)propanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-N-pentylanilino)propanoic acid is sourced from PubChem (CID 70524742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).