3-(3-methylbutylamino)cyclohexane-1-carboxylic acid

C12H23NO2 — CID 63042253

IUPAC3-(3-methylbutylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)CCNC1CCCC(C(=O)O)C1
InChIInChI=1S/C12H23NO2/c1-9(2)6-7-13-11-5-3-4-10(8-11)12(14)15/h9-11,13H,3-8H2,1-2H3,(H,14,15)
InChIKeyHNLROIFJPCRGNT-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.27
Rot. Bonds5

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

3-(3-methylbutylamino)cyclohexane-1-carboxylic acid (PubChem CID 63042253) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-(3-methylbutylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylbutylamino)cyclohexane-1-carboxylic acid
PubChem CID63042253
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name3-(3-methylbutylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)CCNC1CCCC(C(=O)O)C1
InChIInChI=1S/C12H23NO2/c1-9(2)6-7-13-11-5-3-4-10(8-11)12(14)15/h9-11,13H,3-8H2,1-2H3,(H,14,15)
InChIKeyHNLROIFJPCRGNT-UHFFFAOYSA-N
XLogP2.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(3-methylbutylamino)cyclohexane-1-carboxylic acid (CID 63042253) is 3-(3-methylbutylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(3-methylbutylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(3-methylbutylamino)cyclohexane-1-carboxylic acid is CC(C)CCNC1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(3-methylbutylamino)cyclohexane-1-carboxylic acid?
The InChIKey is HNLROIFJPCRGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(2)6-7-13-11-5-3-4-10(8-11)12(14)15/h9-11,13H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-methylbutylamino)cyclohexane-1-carboxylic acid?
3-(3-methylbutylamino)cyclohexane-1-carboxylic acid has a molecular weight of 213.32 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63042253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).