1-(butylamino)-3-methylcyclohexane-1-carboxylic acid

C12H23NO2 — CID 67918618

IUPAC1-(butylamino)-3-methylcyclohexane-1-carboxylic acid
SMILESCCCCNC1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C12H23NO2/c1-3-4-8-13-12(11(14)15)7-5-6-10(2)9-12/h10,13H,3-9H2,1-2H3,(H,14,15)
InChIKeyIHOWOOPBMQBYBM-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.41
Rot. Bonds5

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

1-(butylamino)-3-methylcyclohexane-1-carboxylic acid (PubChem CID 67918618) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-(butylamino)-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(butylamino)-3-methylcyclohexane-1-carboxylic acid
PubChem CID67918618
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-(butylamino)-3-methylcyclohexane-1-carboxylic acid
SMILESCCCCNC1(C(=O)O)CCCC(C)C1
InChIInChI=1S/C12H23NO2/c1-3-4-8-13-12(11(14)15)7-5-6-10(2)9-12/h10,13H,3-9H2,1-2H3,(H,14,15)
InChIKeyIHOWOOPBMQBYBM-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
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 1-(butylamino)-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(butylamino)-3-methylcyclohexane-1-carboxylic acid (CID 67918618) is 1-(butylamino)-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(butylamino)-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(butylamino)-3-methylcyclohexane-1-carboxylic acid is CCCCNC1(C(=O)O)CCCC(C)C1.
What is the InChIKey of 1-(butylamino)-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is IHOWOOPBMQBYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-3-4-8-13-12(11(14)15)7-5-6-10(2)9-12/h10,13H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 1-(butylamino)-3-methylcyclohexane-1-carboxylic acid?
1-(butylamino)-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 213.32 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylamino)-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67918618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).