2-ethyl-2-[[(3-methylcyclohexyl)amino]methyl]butanoic acid

C14H27NO2 — CID 122128820

IUPAC2-ethyl-2-[[(3-methylcyclohexyl)amino]methyl]butanoic acid
SMILESCCC(CC)(CNC1CCCC(C)C1)C(=O)O
InChIInChI=1S/C14H27NO2/c1-4-14(5-2,13(16)17)10-15-12-8-6-7-11(3)9-12/h11-12,15H,4-10H2,1-3H3,(H,16,17)
InChIKeyDQJQVDNUISCDOA-UHFFFAOYSA-N
MW241.37 g/mol
LogP3.05
Rot. Bonds6

About 2-ethyl-2-[[(3-methylcyclohexyl)amino]methyl]butanoic acid

2-ethyl-2-[[(3-methylcyclohexyl)amino]methyl]butanoic acid (PubChem CID 122128820) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 2-ethyl-2-[[(3-methylcyclohexyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(3-methylcyclohexyl)amino]methyl]butanoic acid
PubChem CID122128820
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name2-ethyl-2-[[(3-methylcyclohexyl)amino]methyl]butanoic acid
SMILESCCC(CC)(CNC1CCCC(C)C1)C(=O)O
InChIInChI=1S/C14H27NO2/c1-4-14(5-2,13(16)17)10-15-12-8-6-7-11(3)9-12/h11-12,15H,4-10H2,1-3H3,(H,16,17)
InChIKeyDQJQVDNUISCDOA-UHFFFAOYSA-N
XLogP3.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.05
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-methylcyclohexyl)amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(3-methylcyclohexyl)amino]methyl]butanoic acid (CID 122128820) is 2-ethyl-2-[[(3-methylcyclohexyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(3-methylcyclohexyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(3-methylcyclohexyl)amino]methyl]butanoic acid is CCC(CC)(CNC1CCCC(C)C1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[(3-methylcyclohexyl)amino]methyl]butanoic acid?
The InChIKey is DQJQVDNUISCDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-4-14(5-2,13(16)17)10-15-12-8-6-7-11(3)9-12/h11-12,15H,4-10H2,1-3H3,(H,16,17).
What are the key properties of 2-ethyl-2-[[(3-methylcyclohexyl)amino]methyl]butanoic acid?
2-ethyl-2-[[(3-methylcyclohexyl)amino]methyl]butanoic acid has a molecular weight of 241.37 g/mol, XLogP of 3.05, 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-methylcyclohexyl)amino]methyl]butanoic acid is sourced from PubChem (CID 122128820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).