2-(N-(2-propan-2-yloxan-4-yl)anilino)acetic acid

C16H23NO3 — CID 65059336

IUPAC2-(N-(2-propan-2-yloxan-4-yl)anilino)acetic acid
SMILESCC(C)C1CC(N(CC(=O)O)c2ccccc2)CCO1
InChIInChI=1S/C16H23NO3/c1-12(2)15-10-14(8-9-20-15)17(11-16(18)19)13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,18,19)
InChIKeyBWILAZPSOIGBMP-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.78
Rot. Bonds5

About 2-(N-(2-propan-2-yloxan-4-yl)anilino)acetic acid

2-(N-(2-propan-2-yloxan-4-yl)anilino)acetic acid (PubChem CID 65059336) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-(N-(2-propan-2-yloxan-4-yl)anilino)acetic acid.

Molecular Properties

Compound Name2-(N-(2-propan-2-yloxan-4-yl)anilino)acetic acid
PubChem CID65059336
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-(N-(2-propan-2-yloxan-4-yl)anilino)acetic acid
SMILESCC(C)C1CC(N(CC(=O)O)c2ccccc2)CCO1
InChIInChI=1S/C16H23NO3/c1-12(2)15-10-14(8-9-20-15)17(11-16(18)19)13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,18,19)
InChIKeyBWILAZPSOIGBMP-UHFFFAOYSA-N
XLogP2.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(N-(2-propan-2-yloxan-4-yl)anilino)acetic acid?
The IUPAC name of 2-(N-(2-propan-2-yloxan-4-yl)anilino)acetic acid (CID 65059336) is 2-(N-(2-propan-2-yloxan-4-yl)anilino)acetic acid.
What is the SMILES notation for 2-(N-(2-propan-2-yloxan-4-yl)anilino)acetic acid?
The canonical SMILES for 2-(N-(2-propan-2-yloxan-4-yl)anilino)acetic acid is CC(C)C1CC(N(CC(=O)O)c2ccccc2)CCO1.
What is the InChIKey of 2-(N-(2-propan-2-yloxan-4-yl)anilino)acetic acid?
The InChIKey is BWILAZPSOIGBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(2)15-10-14(8-9-20-15)17(11-16(18)19)13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,18,19).
What are the key properties of 2-(N-(2-propan-2-yloxan-4-yl)anilino)acetic acid?
2-(N-(2-propan-2-yloxan-4-yl)anilino)acetic acid has a molecular weight of 277.36 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(2-propan-2-yloxan-4-yl)anilino)acetic acid is sourced from PubChem (CID 65059336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).