N-(2-diethoxyphosphorylethyl)hexan-1-amine;hydrochloride

C12H29ClNO3P — CID 22259886

IUPACN-(2-diethoxyphosphorylethyl)hexan-1-amine;hydrochloride
SMILESCCCCCCNCCP(=O)(OCC)OCC.Cl
InChIInChI=1S/C12H28NO3P.ClH/c1-4-7-8-9-10-13-11-12-17(14,15-5-2)16-6-3;/h13H,4-12H2,1-3H3;1H
InChIKeyUIBCMTODHVRMMQ-UHFFFAOYSA-N
MW301.80 g/mol
LogP3.84
Rot. Bonds12

About N-(2-diethoxyphosphorylethyl)hexan-1-amine;hydrochloride

N-(2-diethoxyphosphorylethyl)hexan-1-amine;hydrochloride (PubChem CID 22259886) has the molecular formula C12H29ClNO3P and a molecular weight of 301.80 g/mol. Its IUPAC name is N-(2-diethoxyphosphorylethyl)hexan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-(2-diethoxyphosphorylethyl)hexan-1-amine;hydrochloride
PubChem CID22259886
Molecular FormulaC12H29ClNO3P
Molecular Weight301.80 g/mol
Exact Mass301.16
IUPAC NameN-(2-diethoxyphosphorylethyl)hexan-1-amine;hydrochloride
SMILESCCCCCCNCCP(=O)(OCC)OCC.Cl
InChIInChI=1S/C12H28NO3P.ClH/c1-4-7-8-9-10-13-11-12-17(14,15-5-2)16-6-3;/h13H,4-12H2,1-3H3;1H
InChIKeyUIBCMTODHVRMMQ-UHFFFAOYSA-N
XLogP3.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-diethoxyphosphorylethyl)hexan-1-amine;hydrochloride?
The IUPAC name of N-(2-diethoxyphosphorylethyl)hexan-1-amine;hydrochloride (CID 22259886) is N-(2-diethoxyphosphorylethyl)hexan-1-amine;hydrochloride.
What is the SMILES notation for N-(2-diethoxyphosphorylethyl)hexan-1-amine;hydrochloride?
The canonical SMILES for N-(2-diethoxyphosphorylethyl)hexan-1-amine;hydrochloride is CCCCCCNCCP(=O)(OCC)OCC.Cl.
What is the InChIKey of N-(2-diethoxyphosphorylethyl)hexan-1-amine;hydrochloride?
The InChIKey is UIBCMTODHVRMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28NO3P.ClH/c1-4-7-8-9-10-13-11-12-17(14,15-5-2)16-6-3;/h13H,4-12H2,1-3H3;1H.
What are the key properties of N-(2-diethoxyphosphorylethyl)hexan-1-amine;hydrochloride?
N-(2-diethoxyphosphorylethyl)hexan-1-amine;hydrochloride has a molecular weight of 301.80 g/mol, XLogP of 3.84, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-diethoxyphosphorylethyl)hexan-1-amine;hydrochloride is sourced from PubChem (CID 22259886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).