3-hexoxy-4-methylpentan-2-amine

C12H27NO — CID 91050977

IUPAC3-hexoxy-4-methylpentan-2-amine
SMILESCCCCCCOC(C(C)C)C(C)N
InChIInChI=1S/C12H27NO/c1-5-6-7-8-9-14-12(10(2)3)11(4)13/h10-12H,5-9,13H2,1-4H3
InChIKeyJCUOXWMNOURQFS-UHFFFAOYSA-N
MW201.35 g/mol
LogP2.96
Rot. Bonds8

About 3-hexoxy-4-methylpentan-2-amine

3-hexoxy-4-methylpentan-2-amine (PubChem CID 91050977) has the molecular formula C12H27NO and a molecular weight of 201.35 g/mol. Its IUPAC name is 3-hexoxy-4-methylpentan-2-amine.

Molecular Properties

Compound Name3-hexoxy-4-methylpentan-2-amine
PubChem CID91050977
Molecular FormulaC12H27NO
Molecular Weight201.35 g/mol
Exact Mass201.21
IUPAC Name3-hexoxy-4-methylpentan-2-amine
SMILESCCCCCCOC(C(C)C)C(C)N
InChIInChI=1S/C12H27NO/c1-5-6-7-8-9-14-12(10(2)3)11(4)13/h10-12H,5-9,13H2,1-4H3
InChIKeyJCUOXWMNOURQFS-UHFFFAOYSA-N
XLogP2.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-hexoxy-4-methylpentan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-4-methylpentan-2-amine?
The IUPAC name of 3-hexoxy-4-methylpentan-2-amine (CID 91050977) is 3-hexoxy-4-methylpentan-2-amine.
What is the SMILES notation for 3-hexoxy-4-methylpentan-2-amine?
The canonical SMILES for 3-hexoxy-4-methylpentan-2-amine is CCCCCCOC(C(C)C)C(C)N.
What is the InChIKey of 3-hexoxy-4-methylpentan-2-amine?
The InChIKey is JCUOXWMNOURQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO/c1-5-6-7-8-9-14-12(10(2)3)11(4)13/h10-12H,5-9,13H2,1-4H3.
What are the key properties of 3-hexoxy-4-methylpentan-2-amine?
3-hexoxy-4-methylpentan-2-amine has a molecular weight of 201.35 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-4-methylpentan-2-amine is sourced from PubChem (CID 91050977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).