2-ethyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]butanoic acid

C16H31NO2 — CID 122128790

IUPAC2-ethyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]butanoic acid
SMILESCCC(CC)(CNC1CC(C)CC(C)(C)C1)C(=O)O
InChIInChI=1S/C16H31NO2/c1-6-16(7-2,14(18)19)11-17-13-8-12(3)9-15(4,5)10-13/h12-13,17H,6-11H2,1-5H3,(H,18,19)
InChIKeyYFWIRIMMNAUXNW-UHFFFAOYSA-N
MW269.43 g/mol
LogP3.68
Rot. Bonds6

About 2-ethyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]butanoic acid

2-ethyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]butanoic acid (PubChem CID 122128790) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 2-ethyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]butanoic acid
PubChem CID122128790
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name2-ethyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]butanoic acid
SMILESCCC(CC)(CNC1CC(C)CC(C)(C)C1)C(=O)O
InChIInChI=1S/C16H31NO2/c1-6-16(7-2,14(18)19)11-17-13-8-12(3)9-15(4,5)10-13/h12-13,17H,6-11H2,1-5H3,(H,18,19)
InChIKeyYFWIRIMMNAUXNW-UHFFFAOYSA-N
XLogP3.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]butanoic acid (CID 122128790) is 2-ethyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]butanoic acid is CCC(CC)(CNC1CC(C)CC(C)(C)C1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]butanoic acid?
The InChIKey is YFWIRIMMNAUXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-6-16(7-2,14(18)19)11-17-13-8-12(3)9-15(4,5)10-13/h12-13,17H,6-11H2,1-5H3,(H,18,19).
What are the key properties of 2-ethyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]butanoic acid?
2-ethyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]butanoic acid has a molecular weight of 269.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(3,3,5-trimethylcyclohexyl)amino]methyl]butanoic acid is sourced from PubChem (CID 122128790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).