6-chloro-N-ethyl-N-(3-methylbutyl)hexanamide

C13H26ClNO — CID 91693882

IUPAC6-chloro-N-ethyl-N-(3-methylbutyl)hexanamide
SMILESCCN(CCC(C)C)C(=O)CCCCCCl
InChIInChI=1S/C13H26ClNO/c1-4-15(11-9-12(2)3)13(16)8-6-5-7-10-14/h12H,4-11H2,1-3H3
InChIKeyYJPWGZUYKUXLOM-UHFFFAOYSA-N
MW247.81 g/mol
LogP3.68
Rot. Bonds9

About 6-chloro-N-ethyl-N-(3-methylbutyl)hexanamide

6-chloro-N-ethyl-N-(3-methylbutyl)hexanamide (PubChem CID 91693882) has the molecular formula C13H26ClNO and a molecular weight of 247.81 g/mol. Its IUPAC name is 6-chloro-N-ethyl-N-(3-methylbutyl)hexanamide.

Molecular Properties

Compound Name6-chloro-N-ethyl-N-(3-methylbutyl)hexanamide
PubChem CID91693882
Molecular FormulaC13H26ClNO
Molecular Weight247.81 g/mol
Exact Mass247.17
IUPAC Name6-chloro-N-ethyl-N-(3-methylbutyl)hexanamide
SMILESCCN(CCC(C)C)C(=O)CCCCCCl
InChIInChI=1S/C13H26ClNO/c1-4-15(11-9-12(2)3)13(16)8-6-5-7-10-14/h12H,4-11H2,1-3H3
InChIKeyYJPWGZUYKUXLOM-UHFFFAOYSA-N
XLogP3.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.81
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-chloro-N-ethyl-N-(3-methylbutyl)hexanamide 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 6-chloro-N-ethyl-N-(3-methylbutyl)hexanamide?
The IUPAC name of 6-chloro-N-ethyl-N-(3-methylbutyl)hexanamide (CID 91693882) is 6-chloro-N-ethyl-N-(3-methylbutyl)hexanamide.
What is the SMILES notation for 6-chloro-N-ethyl-N-(3-methylbutyl)hexanamide?
The canonical SMILES for 6-chloro-N-ethyl-N-(3-methylbutyl)hexanamide is CCN(CCC(C)C)C(=O)CCCCCCl.
What is the InChIKey of 6-chloro-N-ethyl-N-(3-methylbutyl)hexanamide?
The InChIKey is YJPWGZUYKUXLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26ClNO/c1-4-15(11-9-12(2)3)13(16)8-6-5-7-10-14/h12H,4-11H2,1-3H3.
What are the key properties of 6-chloro-N-ethyl-N-(3-methylbutyl)hexanamide?
6-chloro-N-ethyl-N-(3-methylbutyl)hexanamide has a molecular weight of 247.81 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-ethyl-N-(3-methylbutyl)hexanamide is sourced from PubChem (CID 91693882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).