5-(4-methoxybutylamino)-4,4-dimethylpentan-1-ol

C12H27NO2 — CID 106147134

IUPAC5-(4-methoxybutylamino)-4,4-dimethylpentan-1-ol
SMILESCOCCCCNCC(C)(C)CCCO
InChIInChI=1S/C12H27NO2/c1-12(2,7-6-9-14)11-13-8-4-5-10-15-3/h13-14H,4-11H2,1-3H3
InChIKeyDFJJFLIJSYAFJB-UHFFFAOYSA-N
MW217.35 g/mol
LogP1.80
Rot. Bonds10

About 5-(4-methoxybutylamino)-4,4-dimethylpentan-1-ol

5-(4-methoxybutylamino)-4,4-dimethylpentan-1-ol (PubChem CID 106147134) has the molecular formula C12H27NO2 and a molecular weight of 217.35 g/mol. Its IUPAC name is 5-(4-methoxybutylamino)-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name5-(4-methoxybutylamino)-4,4-dimethylpentan-1-ol
PubChem CID106147134
Molecular FormulaC12H27NO2
Molecular Weight217.35 g/mol
Exact Mass217.20
IUPAC Name5-(4-methoxybutylamino)-4,4-dimethylpentan-1-ol
SMILESCOCCCCNCC(C)(C)CCCO
InChIInChI=1S/C12H27NO2/c1-12(2,7-6-9-14)11-13-8-4-5-10-15-3/h13-14H,4-11H2,1-3H3
InChIKeyDFJJFLIJSYAFJB-UHFFFAOYSA-N
XLogP1.80
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-(4-methoxybutylamino)-4,4-dimethylpentan-1-ol?
The IUPAC name of 5-(4-methoxybutylamino)-4,4-dimethylpentan-1-ol (CID 106147134) is 5-(4-methoxybutylamino)-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 5-(4-methoxybutylamino)-4,4-dimethylpentan-1-ol?
The canonical SMILES for 5-(4-methoxybutylamino)-4,4-dimethylpentan-1-ol is COCCCCNCC(C)(C)CCCO.
What is the InChIKey of 5-(4-methoxybutylamino)-4,4-dimethylpentan-1-ol?
The InChIKey is DFJJFLIJSYAFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2/c1-12(2,7-6-9-14)11-13-8-4-5-10-15-3/h13-14H,4-11H2,1-3H3.
What are the key properties of 5-(4-methoxybutylamino)-4,4-dimethylpentan-1-ol?
5-(4-methoxybutylamino)-4,4-dimethylpentan-1-ol has a molecular weight of 217.35 g/mol, XLogP of 1.80, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxybutylamino)-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 106147134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).