2-[4-(4-methylanilino)butoxy]propanoic acid

C14H21NO3 — CID 141000760

IUPAC2-[4-(4-methylanilino)butoxy]propanoic acid
SMILESCc1ccc(NCCCCOC(C)C(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-11-5-7-13(8-6-11)15-9-3-4-10-18-12(2)14(16)17/h5-8,12,15H,3-4,9-10H2,1-2H3,(H,16,17)
InChIKeyNNLASAZFYGEZFS-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.68
Rot. Bonds8

About 2-[4-(4-methylanilino)butoxy]propanoic acid

2-[4-(4-methylanilino)butoxy]propanoic acid (PubChem CID 141000760) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[4-(4-methylanilino)butoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-(4-methylanilino)butoxy]propanoic acid
PubChem CID141000760
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[4-(4-methylanilino)butoxy]propanoic acid
SMILESCc1ccc(NCCCCOC(C)C(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-11-5-7-13(8-6-11)15-9-3-4-10-18-12(2)14(16)17/h5-8,12,15H,3-4,9-10H2,1-2H3,(H,16,17)
InChIKeyNNLASAZFYGEZFS-UHFFFAOYSA-N
XLogP2.68
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-methylanilino)hexyl acetate
CID 142531812
N-[4-(4-methylphenoxy)butyl]aniline
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CID 62232205
2-[4-(3-aminopropylamino)phenoxy]propanoic acid
CID 117097707
ethane;methyl 4-(4-methylanilino)butanoate
CID 170958107
N-[3-(4-methylphenoxy)propyl]-4-propan-2-ylaniline
CID 82096139
2-[3-(propan-2-ylamino)propoxy]propanoic acid
CID 106939688
4-(4-methylanilino)butane-1-sulfinic acid
CID 143223899
4-(12-methyltridecylamino)benzoic acid
CID 21057297
(2S)-2-heptoxypropanoic acid
CID 22301798
4-methyl-N-octylaniline
CID 11816856
5-(4-methylanilino)pentanal
CID 89217806

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylanilino)butoxy]propanoic acid?
The IUPAC name of 2-[4-(4-methylanilino)butoxy]propanoic acid (CID 141000760) is 2-[4-(4-methylanilino)butoxy]propanoic acid.
What is the SMILES notation for 2-[4-(4-methylanilino)butoxy]propanoic acid?
The canonical SMILES for 2-[4-(4-methylanilino)butoxy]propanoic acid is Cc1ccc(NCCCCOC(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-(4-methylanilino)butoxy]propanoic acid?
The InChIKey is NNLASAZFYGEZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11-5-7-13(8-6-11)15-9-3-4-10-18-12(2)14(16)17/h5-8,12,15H,3-4,9-10H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-(4-methylanilino)butoxy]propanoic acid?
2-[4-(4-methylanilino)butoxy]propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylanilino)butoxy]propanoic acid is sourced from PubChem (CID 141000760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).