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

C16H22ClNO3 — CID 65057802

IUPAC2-(4-chloro-N-(2-propan-2-yloxan-4-yl)anilino)acetic acid
SMILESCC(C)C1CC(N(CC(=O)O)c2ccc(Cl)cc2)CCO1
InChIInChI=1S/C16H22ClNO3/c1-11(2)15-9-14(7-8-21-15)18(10-16(19)20)13-5-3-12(17)4-6-13/h3-6,11,14-15H,7-10H2,1-2H3,(H,19,20)
InChIKeyBNDZSJCOWBCJLT-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.43
Rot. Bonds5

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

2-(4-chloro-N-(2-propan-2-yloxan-4-yl)anilino)acetic acid (PubChem CID 65057802) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 2-(4-chloro-N-(2-propan-2-yloxan-4-yl)anilino)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-N-(2-propan-2-yloxan-4-yl)anilino)acetic acid
PubChem CID65057802
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name2-(4-chloro-N-(2-propan-2-yloxan-4-yl)anilino)acetic acid
SMILESCC(C)C1CC(N(CC(=O)O)c2ccc(Cl)cc2)CCO1
InChIInChI=1S/C16H22ClNO3/c1-11(2)15-9-14(7-8-21-15)18(10-16(19)20)13-5-3-12(17)4-6-13/h3-6,11,14-15H,7-10H2,1-2H3,(H,19,20)
InChIKeyBNDZSJCOWBCJLT-UHFFFAOYSA-N
XLogP3.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(2-propan-2-yloxan-4-yl)anilino)acetic acid?
The IUPAC name of 2-(4-chloro-N-(2-propan-2-yloxan-4-yl)anilino)acetic acid (CID 65057802) is 2-(4-chloro-N-(2-propan-2-yloxan-4-yl)anilino)acetic acid.
What is the SMILES notation for 2-(4-chloro-N-(2-propan-2-yloxan-4-yl)anilino)acetic acid?
The canonical SMILES for 2-(4-chloro-N-(2-propan-2-yloxan-4-yl)anilino)acetic acid is CC(C)C1CC(N(CC(=O)O)c2ccc(Cl)cc2)CCO1.
What is the InChIKey of 2-(4-chloro-N-(2-propan-2-yloxan-4-yl)anilino)acetic acid?
The InChIKey is BNDZSJCOWBCJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-11(2)15-9-14(7-8-21-15)18(10-16(19)20)13-5-3-12(17)4-6-13/h3-6,11,14-15H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-chloro-N-(2-propan-2-yloxan-4-yl)anilino)acetic acid?
2-(4-chloro-N-(2-propan-2-yloxan-4-yl)anilino)acetic acid has a molecular weight of 311.81 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-(2-propan-2-yloxan-4-yl)anilino)acetic acid is sourced from PubChem (CID 65057802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).