3-methyl-4-(N-methyl-4-propan-2-yloxyanilino)butanoic acid

C15H23NO3 — CID 115219827

IUPAC3-methyl-4-(N-methyl-4-propan-2-yloxyanilino)butanoic acid
SMILESCC(CC(=O)O)CN(C)c1ccc(OC(C)C)cc1
InChIInChI=1S/C15H23NO3/c1-11(2)19-14-7-5-13(6-8-14)16(4)10-12(3)9-15(17)18/h5-8,11-12H,9-10H2,1-4H3,(H,17,18)
InChIKeyXDZLTWAJJRZPMY-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.02
Rot. Bonds7

About 3-methyl-4-(N-methyl-4-propan-2-yloxyanilino)butanoic acid

3-methyl-4-(N-methyl-4-propan-2-yloxyanilino)butanoic acid (PubChem CID 115219827) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-methyl-4-(N-methyl-4-propan-2-yloxyanilino)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(N-methyl-4-propan-2-yloxyanilino)butanoic acid
PubChem CID115219827
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-methyl-4-(N-methyl-4-propan-2-yloxyanilino)butanoic acid
SMILESCC(CC(=O)O)CN(C)c1ccc(OC(C)C)cc1
InChIInChI=1S/C15H23NO3/c1-11(2)19-14-7-5-13(6-8-14)16(4)10-12(3)9-15(17)18/h5-8,11-12H,9-10H2,1-4H3,(H,17,18)
InChIKeyXDZLTWAJJRZPMY-UHFFFAOYSA-N
XLogP3.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(N-methyl-4-propan-2-yloxyanilino)butanoic acid
CID 112510494
4-(4-fluoro-N,3-dimethylanilino)-3-methylbutanoic acid
CID 115219795
3-amino-4-(4-chloro-N-methylanilino)butanoic acid
CID 115241545
3-phenyl-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 2939109
6-methyl-3-(4-propan-2-yloxyphenyl)heptanoic acid
CID 3360093
3-methyl-4-[(4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid
CID 81065816
3-amino-4-(4-propan-2-yloxyphenyl)butanoic acid
CID 82350711
2-[2-methylpropyl-[1-(4-propan-2-yloxyphenyl)ethyl]amino]acetic acid
CID 65063760
1,3-dimethyl-1-(4-propan-2-yloxyphenyl)urea
CID 115169003
3-(diethylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid
CID 82352356
3-methyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid
CID 115219832
N-methyl-2-(methylamino)-N-(4-propan-2-yloxyphenyl)acetamide
CID 96676263

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(N-methyl-4-propan-2-yloxyanilino)butanoic acid?
The IUPAC name of 3-methyl-4-(N-methyl-4-propan-2-yloxyanilino)butanoic acid (CID 115219827) is 3-methyl-4-(N-methyl-4-propan-2-yloxyanilino)butanoic acid.
What is the SMILES notation for 3-methyl-4-(N-methyl-4-propan-2-yloxyanilino)butanoic acid?
The canonical SMILES for 3-methyl-4-(N-methyl-4-propan-2-yloxyanilino)butanoic acid is CC(CC(=O)O)CN(C)c1ccc(OC(C)C)cc1.
What is the InChIKey of 3-methyl-4-(N-methyl-4-propan-2-yloxyanilino)butanoic acid?
The InChIKey is XDZLTWAJJRZPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-11(2)19-14-7-5-13(6-8-14)16(4)10-12(3)9-15(17)18/h5-8,11-12H,9-10H2,1-4H3,(H,17,18).
What are the key properties of 3-methyl-4-(N-methyl-4-propan-2-yloxyanilino)butanoic acid?
3-methyl-4-(N-methyl-4-propan-2-yloxyanilino)butanoic acid has a molecular weight of 265.35 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(N-methyl-4-propan-2-yloxyanilino)butanoic acid is sourced from PubChem (CID 115219827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).