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

C14H21NO3 — CID 112510494

IUPAC3-(N-methyl-4-propan-2-yloxyanilino)butanoic acid
SMILESCC(C)Oc1ccc(N(C)C(C)CC(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-10(2)18-13-7-5-12(6-8-13)15(4)11(3)9-14(16)17/h5-8,10-11H,9H2,1-4H3,(H,16,17)
InChIKeyPDXPQMWYQLAXPU-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.77
Rot. Bonds6

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

3-(N-methyl-4-propan-2-yloxyanilino)butanoic acid (PubChem CID 112510494) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(N-methyl-4-propan-2-yloxyanilino)butanoic acid.

Molecular Properties

Compound Name3-(N-methyl-4-propan-2-yloxyanilino)butanoic acid
PubChem CID112510494
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-(N-methyl-4-propan-2-yloxyanilino)butanoic acid
SMILESCC(C)Oc1ccc(N(C)C(C)CC(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-10(2)18-13-7-5-12(6-8-13)15(4)11(3)9-14(16)17/h5-8,10-11H,9H2,1-4H3,(H,16,17)
InChIKeyPDXPQMWYQLAXPU-UHFFFAOYSA-N
XLogP2.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.77
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-methylanilino)butanoic acid
CID 72755664
3-methyl-4-(N-methyl-4-propan-2-yloxyanilino)butanoic acid
CID 115219827
3-(4-bromo-N-methylanilino)butanoic acid
CID 82123920
2-(4-propan-2-yloxyanilino)acetic acid
CID 28969819
3-phenyl-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 2939109
3-(diethylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid
CID 82352356
2-(4-methoxy-N-methylanilino)butanedioic acid
CID 115144312
3-amino-4-(4-propan-2-yloxyphenyl)butanoic acid
CID 82350711
2-(ethylamino)-N-methyl-N-(4-propan-2-yloxyphenyl)acetamide
CID 115157788
2-[methyl-[(4-propan-2-yloxyphenyl)carbamoyl]amino]acetic acid
CID 43318594
4-(N-methylanilino)pentan-2-one
CID 64697699
1,3-dimethyl-1-(4-propan-2-yloxyphenyl)urea
CID 115169003

Frequently Asked Questions

What is the IUPAC name of 3-(N-methyl-4-propan-2-yloxyanilino)butanoic acid?
The IUPAC name of 3-(N-methyl-4-propan-2-yloxyanilino)butanoic acid (CID 112510494) is 3-(N-methyl-4-propan-2-yloxyanilino)butanoic acid.
What is the SMILES notation for 3-(N-methyl-4-propan-2-yloxyanilino)butanoic acid?
The canonical SMILES for 3-(N-methyl-4-propan-2-yloxyanilino)butanoic acid is CC(C)Oc1ccc(N(C)C(C)CC(=O)O)cc1.
What is the InChIKey of 3-(N-methyl-4-propan-2-yloxyanilino)butanoic acid?
The InChIKey is PDXPQMWYQLAXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(2)18-13-7-5-12(6-8-13)15(4)11(3)9-14(16)17/h5-8,10-11H,9H2,1-4H3,(H,16,17).
What are the key properties of 3-(N-methyl-4-propan-2-yloxyanilino)butanoic acid?
3-(N-methyl-4-propan-2-yloxyanilino)butanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-methyl-4-propan-2-yloxyanilino)butanoic acid is sourced from PubChem (CID 112510494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).