N-[4-(chloromethyl)oxan-4-yl]-3,4,4-trimethylpentanamide

C14H26ClNO2 — CID 106300366

IUPACN-[4-(chloromethyl)oxan-4-yl]-3,4,4-trimethylpentanamide
SMILESCC(CC(=O)NC1(CCl)CCOCC1)C(C)(C)C
InChIInChI=1S/C14H26ClNO2/c1-11(13(2,3)4)9-12(17)16-14(10-15)5-7-18-8-6-14/h11H,5-10H2,1-4H3,(H,16,17)
InChIKeyXWQIKDOKCIXSBA-UHFFFAOYSA-N
MW275.82 g/mol
LogP2.96
Rot. Bonds4

About N-[4-(chloromethyl)oxan-4-yl]-3,4,4-trimethylpentanamide

N-[4-(chloromethyl)oxan-4-yl]-3,4,4-trimethylpentanamide (PubChem CID 106300366) has the molecular formula C14H26ClNO2 and a molecular weight of 275.82 g/mol. Its IUPAC name is N-[4-(chloromethyl)oxan-4-yl]-3,4,4-trimethylpentanamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)oxan-4-yl]-3,4,4-trimethylpentanamide
PubChem CID106300366
Molecular FormulaC14H26ClNO2
Molecular Weight275.82 g/mol
Exact Mass275.17
IUPAC NameN-[4-(chloromethyl)oxan-4-yl]-3,4,4-trimethylpentanamide
SMILESCC(CC(=O)NC1(CCl)CCOCC1)C(C)(C)C
InChIInChI=1S/C14H26ClNO2/c1-11(13(2,3)4)9-12(17)16-14(10-15)5-7-18-8-6-14/h11H,5-10H2,1-4H3,(H,16,17)
InChIKeyXWQIKDOKCIXSBA-UHFFFAOYSA-N
XLogP2.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.82
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-(chloromethyl)oxan-4-yl]-3,4,4-trimethylpentanamide 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 N-[4-(chloromethyl)oxan-4-yl]-3,4,4-trimethylpentanamide?
The IUPAC name of N-[4-(chloromethyl)oxan-4-yl]-3,4,4-trimethylpentanamide (CID 106300366) is N-[4-(chloromethyl)oxan-4-yl]-3,4,4-trimethylpentanamide.
What is the SMILES notation for N-[4-(chloromethyl)oxan-4-yl]-3,4,4-trimethylpentanamide?
The canonical SMILES for N-[4-(chloromethyl)oxan-4-yl]-3,4,4-trimethylpentanamide is CC(CC(=O)NC1(CCl)CCOCC1)C(C)(C)C.
What is the InChIKey of N-[4-(chloromethyl)oxan-4-yl]-3,4,4-trimethylpentanamide?
The InChIKey is XWQIKDOKCIXSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26ClNO2/c1-11(13(2,3)4)9-12(17)16-14(10-15)5-7-18-8-6-14/h11H,5-10H2,1-4H3,(H,16,17).
What are the key properties of N-[4-(chloromethyl)oxan-4-yl]-3,4,4-trimethylpentanamide?
N-[4-(chloromethyl)oxan-4-yl]-3,4,4-trimethylpentanamide has a molecular weight of 275.82 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)oxan-4-yl]-3,4,4-trimethylpentanamide is sourced from PubChem (CID 106300366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).