4-(3-methylbutylamino)cyclohexane-1-carboxylic acid

C12H23NO2 — CID 60809882

IUPAC4-(3-methylbutylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)CCNC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H23NO2/c1-9(2)7-8-13-11-5-3-10(4-6-11)12(14)15/h9-11,13H,3-8H2,1-2H3,(H,14,15)
InChIKeyYDAJWDWPLCYLGT-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.27
Rot. Bonds5

About 4-(3-methylbutylamino)cyclohexane-1-carboxylic acid

4-(3-methylbutylamino)cyclohexane-1-carboxylic acid (PubChem CID 60809882) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 4-(3-methylbutylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylbutylamino)cyclohexane-1-carboxylic acid
PubChem CID60809882
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name4-(3-methylbutylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)CCNC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H23NO2/c1-9(2)7-8-13-11-5-3-10(4-6-11)12(14)15/h9-11,13H,3-8H2,1-2H3,(H,14,15)
InChIKeyYDAJWDWPLCYLGT-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 4-(3-methylbutylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(3-methylbutylamino)cyclohexane-1-carboxylic acid (CID 60809882) is 4-(3-methylbutylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(3-methylbutylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(3-methylbutylamino)cyclohexane-1-carboxylic acid is CC(C)CCNC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(3-methylbutylamino)cyclohexane-1-carboxylic acid?
The InChIKey is YDAJWDWPLCYLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(2)7-8-13-11-5-3-10(4-6-11)12(14)15/h9-11,13H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 4-(3-methylbutylamino)cyclohexane-1-carboxylic acid?
4-(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 4-(3-methylbutylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60809882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).