1-[butyl(methyl)amino]-3-methylcyclohexane-1-carboxylic acid

C13H25NO2 — CID 114988439

IUPAC1-[butyl(methyl)amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCCCCN(C)C1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C13H25NO2/c1-4-5-9-14(3)13(12(15)16)8-6-7-11(2)10-13/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyZFZMZVAAEPUTTQ-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.75
Rot. Bonds5

About 1-[butyl(methyl)amino]-3-methylcyclohexane-1-carboxylic acid

1-[butyl(methyl)amino]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 114988439) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-[butyl(methyl)amino]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[butyl(methyl)amino]-3-methylcyclohexane-1-carboxylic acid
PubChem CID114988439
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name1-[butyl(methyl)amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCCCCN(C)C1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C13H25NO2/c1-4-5-9-14(3)13(12(15)16)8-6-7-11(2)10-13/h11H,4-10H2,1-3H3,(H,15,16)
InChIKeyZFZMZVAAEPUTTQ-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[butyl(methyl)amino]-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[butyl(methyl)amino]-3-methylcyclohexane-1-carboxylic acid (CID 114988439) is 1-[butyl(methyl)amino]-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[butyl(methyl)amino]-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[butyl(methyl)amino]-3-methylcyclohexane-1-carboxylic acid is CCCCN(C)C1(C(=O)O)CCCC(C)C1.
What is the InChIKey of 1-[butyl(methyl)amino]-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is ZFZMZVAAEPUTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-5-9-14(3)13(12(15)16)8-6-7-11(2)10-13/h11H,4-10H2,1-3H3,(H,15,16).
What are the key properties of 1-[butyl(methyl)amino]-3-methylcyclohexane-1-carboxylic acid?
1-[butyl(methyl)amino]-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 227.35 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(methyl)amino]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 114988439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).