N-butyl-N-[[ethoxy(ethyl)phosphoryl]oxymethyl]butan-1-amine

C13H30NO3P — CID 88729772

IUPACN-butyl-N-[[ethoxy(ethyl)phosphoryl]oxymethyl]butan-1-amine
SMILESCCCCN(CCCC)COP(=O)(CC)OCC
InChIInChI=1S/C13H30NO3P/c1-5-9-11-14(12-10-6-2)13-17-18(15,8-4)16-7-3/h5-13H2,1-4H3
InChIKeyJVXSSFWMLJBTGN-UHFFFAOYSA-N
MW279.36 g/mol
LogP4.11
Rot. Bonds12

About N-butyl-N-[[ethoxy(ethyl)phosphoryl]oxymethyl]butan-1-amine

N-butyl-N-[[ethoxy(ethyl)phosphoryl]oxymethyl]butan-1-amine (PubChem CID 88729772) has the molecular formula C13H30NO3P and a molecular weight of 279.36 g/mol. Its IUPAC name is N-butyl-N-[[ethoxy(ethyl)phosphoryl]oxymethyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[[ethoxy(ethyl)phosphoryl]oxymethyl]butan-1-amine
PubChem CID88729772
Molecular FormulaC13H30NO3P
Molecular Weight279.36 g/mol
Exact Mass279.20
IUPAC NameN-butyl-N-[[ethoxy(ethyl)phosphoryl]oxymethyl]butan-1-amine
SMILESCCCCN(CCCC)COP(=O)(CC)OCC
InChIInChI=1S/C13H30NO3P/c1-5-9-11-14(12-10-6-2)13-17-18(15,8-4)16-7-3/h5-13H2,1-4H3
InChIKeyJVXSSFWMLJBTGN-UHFFFAOYSA-N
XLogP4.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-butyl-N-[[ethoxy(ethyl)phosphoryl]oxymethyl]butan-1-amine with MolForge

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

Launch Full Analysis

Related Compounds

1-[ethoxy(ethyl)phosphoryl]oxyheptane
CID 88847628
N-(methoxymethyl)-N-propylbutan-1-amine
CID 87396533
nonakis(N,N-dibutylbutan-1-amine);phosphoric acid
CID 173155970
1-[dodecoxy(ethyl)phosphoryl]oxydodecane
CID 154323164
1-diethoxyphosphoryldecane
CID 2773697
1-[ethyl(octoxy)phosphoryl]oxyoctane
CID 574233
1-diethoxyphosphorylundecane
CID 57360026
2-[butyl(2-methoxyethyl)amino]ethyl dihydrogen phosphate
CID 58758794
N-butyl-N-[(dibutylamino)methoxymethoxymethyl]butan-1-amine
CID 87094699
[ethoxy(ethyl)phosphoryl] hypochlorite
CID 87057693
1-[ethoxy(methoxy)phosphoryl]butane
CID 86081258
N,N-dibutylbutan-1-amine;difluorophosphinic acid
CID 130422664

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[[ethoxy(ethyl)phosphoryl]oxymethyl]butan-1-amine?
The IUPAC name of N-butyl-N-[[ethoxy(ethyl)phosphoryl]oxymethyl]butan-1-amine (CID 88729772) is N-butyl-N-[[ethoxy(ethyl)phosphoryl]oxymethyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[[ethoxy(ethyl)phosphoryl]oxymethyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[[ethoxy(ethyl)phosphoryl]oxymethyl]butan-1-amine is CCCCN(CCCC)COP(=O)(CC)OCC.
What is the InChIKey of N-butyl-N-[[ethoxy(ethyl)phosphoryl]oxymethyl]butan-1-amine?
The InChIKey is JVXSSFWMLJBTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30NO3P/c1-5-9-11-14(12-10-6-2)13-17-18(15,8-4)16-7-3/h5-13H2,1-4H3.
What are the key properties of N-butyl-N-[[ethoxy(ethyl)phosphoryl]oxymethyl]butan-1-amine?
N-butyl-N-[[ethoxy(ethyl)phosphoryl]oxymethyl]butan-1-amine has a molecular weight of 279.36 g/mol, XLogP of 4.11, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[[ethoxy(ethyl)phosphoryl]oxymethyl]butan-1-amine is sourced from PubChem (CID 88729772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).