1-butyl-2-(diethoxyphosphorylmethyl)azepane

C15H32NO3P — CID 147808844

IUPAC1-butyl-2-(diethoxyphosphorylmethyl)azepane
SMILESCCCCN1CCCCCC1CP(=O)(OCC)OCC
InChIInChI=1S/C15H32NO3P/c1-4-7-12-16-13-10-8-9-11-15(16)14-20(17,18-5-2)19-6-3/h15H,4-14H2,1-3H3
InChIKeyHMYUSZMXTMCLQS-UHFFFAOYSA-N
MW305.40 g/mol
LogP4.30
Rot. Bonds9

About 1-butyl-2-(diethoxyphosphorylmethyl)azepane

1-butyl-2-(diethoxyphosphorylmethyl)azepane (PubChem CID 147808844) has the molecular formula C15H32NO3P and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-butyl-2-(diethoxyphosphorylmethyl)azepane.

Molecular Properties

Compound Name1-butyl-2-(diethoxyphosphorylmethyl)azepane
PubChem CID147808844
Molecular FormulaC15H32NO3P
Molecular Weight305.40 g/mol
Exact Mass305.21
IUPAC Name1-butyl-2-(diethoxyphosphorylmethyl)azepane
SMILESCCCCN1CCCCCC1CP(=O)(OCC)OCC
InChIInChI=1S/C15H32NO3P/c1-4-7-12-16-13-10-8-9-11-15(16)14-20(17,18-5-2)19-6-3/h15H,4-14H2,1-3H3
InChIKeyHMYUSZMXTMCLQS-UHFFFAOYSA-N
XLogP4.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-butyl-2-(diethoxyphosphorylmethyl)azepane 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 1-butyl-2-(diethoxyphosphorylmethyl)azepane?
The IUPAC name of 1-butyl-2-(diethoxyphosphorylmethyl)azepane (CID 147808844) is 1-butyl-2-(diethoxyphosphorylmethyl)azepane.
What is the SMILES notation for 1-butyl-2-(diethoxyphosphorylmethyl)azepane?
The canonical SMILES for 1-butyl-2-(diethoxyphosphorylmethyl)azepane is CCCCN1CCCCCC1CP(=O)(OCC)OCC.
What is the InChIKey of 1-butyl-2-(diethoxyphosphorylmethyl)azepane?
The InChIKey is HMYUSZMXTMCLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32NO3P/c1-4-7-12-16-13-10-8-9-11-15(16)14-20(17,18-5-2)19-6-3/h15H,4-14H2,1-3H3.
What are the key properties of 1-butyl-2-(diethoxyphosphorylmethyl)azepane?
1-butyl-2-(diethoxyphosphorylmethyl)azepane has a molecular weight of 305.40 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(diethoxyphosphorylmethyl)azepane is sourced from PubChem (CID 147808844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).