2-[methyl(3-methylbutyl)amino]cyclohexane-1-carboxylic acid

C13H25NO2 — CID 63074557

IUPAC2-[methyl(3-methylbutyl)amino]cyclohexane-1-carboxylic acid
SMILESCC(C)CCN(C)C1CCCCC1C(=O)O
InChIInChI=1S/C13H25NO2/c1-10(2)8-9-14(3)12-7-5-4-6-11(12)13(15)16/h10-12H,4-9H2,1-3H3,(H,15,16)
InChIKeyZPTPMIROEOULDI-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.61
Rot. Bonds5

About 2-[methyl(3-methylbutyl)amino]cyclohexane-1-carboxylic acid

2-[methyl(3-methylbutyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 63074557) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-[methyl(3-methylbutyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[methyl(3-methylbutyl)amino]cyclohexane-1-carboxylic acid
PubChem CID63074557
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-[methyl(3-methylbutyl)amino]cyclohexane-1-carboxylic acid
SMILESCC(C)CCN(C)C1CCCCC1C(=O)O
InChIInChI=1S/C13H25NO2/c1-10(2)8-9-14(3)12-7-5-4-6-11(12)13(15)16/h10-12H,4-9H2,1-3H3,(H,15,16)
InChIKeyZPTPMIROEOULDI-UHFFFAOYSA-N
XLogP2.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(3-methylbutyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[methyl(3-methylbutyl)amino]cyclohexane-1-carboxylic acid (CID 63074557) is 2-[methyl(3-methylbutyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[methyl(3-methylbutyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[methyl(3-methylbutyl)amino]cyclohexane-1-carboxylic acid is CC(C)CCN(C)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[methyl(3-methylbutyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is ZPTPMIROEOULDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10(2)8-9-14(3)12-7-5-4-6-11(12)13(15)16/h10-12H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 2-[methyl(3-methylbutyl)amino]cyclohexane-1-carboxylic acid?
2-[methyl(3-methylbutyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 227.35 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(3-methylbutyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63074557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).