3-(butylamino)cyclohexane-1-carboxylic acid

C11H21NO2 — CID 63042450

IUPAC3-(butylamino)cyclohexane-1-carboxylic acid
SMILESCCCCNC1CCCC(C(=O)O)C1
InChIInChI=1S/C11H21NO2/c1-2-3-7-12-10-6-4-5-9(8-10)11(13)14/h9-10,12H,2-8H2,1H3,(H,13,14)
InChIKeyVGWBZYUXAKCOSL-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.02
Rot. Bonds5

About 3-(butylamino)cyclohexane-1-carboxylic acid

3-(butylamino)cyclohexane-1-carboxylic acid (PubChem CID 63042450) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 3-(butylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(butylamino)cyclohexane-1-carboxylic acid
PubChem CID63042450
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name3-(butylamino)cyclohexane-1-carboxylic acid
SMILESCCCCNC1CCCC(C(=O)O)C1
InChIInChI=1S/C11H21NO2/c1-2-3-7-12-10-6-4-5-9(8-10)11(13)14/h9-10,12H,2-8H2,1H3,(H,13,14)
InChIKeyVGWBZYUXAKCOSL-UHFFFAOYSA-N
XLogP2.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(butylamino)cyclohexane-1-carboxylic acid (CID 63042450) is 3-(butylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(butylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(butylamino)cyclohexane-1-carboxylic acid is CCCCNC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(butylamino)cyclohexane-1-carboxylic acid?
The InChIKey is VGWBZYUXAKCOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-2-3-7-12-10-6-4-5-9(8-10)11(13)14/h9-10,12H,2-8H2,1H3,(H,13,14).
What are the key properties of 3-(butylamino)cyclohexane-1-carboxylic acid?
3-(butylamino)cyclohexane-1-carboxylic acid has a molecular weight of 199.29 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63042450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).