4-[2-(2-methylbutan-2-yloxymethyl)anilino]cyclohexane-1-carboxylic acid

C19H29NO3 — CID 122032816

IUPAC4-[2-(2-methylbutan-2-yloxymethyl)anilino]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)OCc1ccccc1NC1CCC(C(=O)O)CC1
InChIInChI=1S/C19H29NO3/c1-4-19(2,3)23-13-15-7-5-6-8-17(15)20-16-11-9-14(10-12-16)18(21)22/h5-8,14,16,20H,4,9-13H2,1-3H3,(H,21,22)
InChIKeyBRBIONVDCSRXFO-UHFFFAOYSA-N
MW319.44 g/mol
LogP4.45
Rot. Bonds7

About 4-[2-(2-methylbutan-2-yloxymethyl)anilino]cyclohexane-1-carboxylic acid

4-[2-(2-methylbutan-2-yloxymethyl)anilino]cyclohexane-1-carboxylic acid (PubChem CID 122032816) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is 4-[2-(2-methylbutan-2-yloxymethyl)anilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-methylbutan-2-yloxymethyl)anilino]cyclohexane-1-carboxylic acid
PubChem CID122032816
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name4-[2-(2-methylbutan-2-yloxymethyl)anilino]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)OCc1ccccc1NC1CCC(C(=O)O)CC1
InChIInChI=1S/C19H29NO3/c1-4-19(2,3)23-13-15-7-5-6-8-17(15)20-16-11-9-14(10-12-16)18(21)22/h5-8,14,16,20H,4,9-13H2,1-3H3,(H,21,22)
InChIKeyBRBIONVDCSRXFO-UHFFFAOYSA-N
XLogP4.45
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylbutan-2-yloxymethyl)anilino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(2-methylbutan-2-yloxymethyl)anilino]cyclohexane-1-carboxylic acid (CID 122032816) is 4-[2-(2-methylbutan-2-yloxymethyl)anilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(2-methylbutan-2-yloxymethyl)anilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(2-methylbutan-2-yloxymethyl)anilino]cyclohexane-1-carboxylic acid is CCC(C)(C)OCc1ccccc1NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[2-(2-methylbutan-2-yloxymethyl)anilino]cyclohexane-1-carboxylic acid?
The InChIKey is BRBIONVDCSRXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-4-19(2,3)23-13-15-7-5-6-8-17(15)20-16-11-9-14(10-12-16)18(21)22/h5-8,14,16,20H,4,9-13H2,1-3H3,(H,21,22).
What are the key properties of 4-[2-(2-methylbutan-2-yloxymethyl)anilino]cyclohexane-1-carboxylic acid?
4-[2-(2-methylbutan-2-yloxymethyl)anilino]cyclohexane-1-carboxylic acid has a molecular weight of 319.44 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylbutan-2-yloxymethyl)anilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122032816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).