N-[(5-chlorothiophen-2-yl)methyl]-2-diethoxyphosphorylethanamine

C11H19ClNO3PS — CID 112742514

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-diethoxyphosphorylethanamine
SMILESCCOP(=O)(CCNCc1ccc(Cl)s1)OCC
InChIInChI=1S/C11H19ClNO3PS/c1-3-15-17(14,16-4-2)8-7-13-9-10-5-6-11(12)18-10/h5-6,13H,3-4,7-9H2,1-2H3
InChIKeyAWNDTDYFYQDORG-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.76
Rot. Bonds9

About N-[(5-chlorothiophen-2-yl)methyl]-2-diethoxyphosphorylethanamine

N-[(5-chlorothiophen-2-yl)methyl]-2-diethoxyphosphorylethanamine (PubChem CID 112742514) has the molecular formula C11H19ClNO3PS and a molecular weight of 311.77 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-diethoxyphosphorylethanamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-diethoxyphosphorylethanamine
PubChem CID112742514
Molecular FormulaC11H19ClNO3PS
Molecular Weight311.77 g/mol
Exact Mass311.05
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-diethoxyphosphorylethanamine
SMILESCCOP(=O)(CCNCc1ccc(Cl)s1)OCC
InChIInChI=1S/C11H19ClNO3PS/c1-3-15-17(14,16-4-2)8-7-13-9-10-5-6-11(12)18-10/h5-6,13H,3-4,7-9H2,1-2H3
InChIKeyAWNDTDYFYQDORG-UHFFFAOYSA-N
XLogP3.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(5-chlorothiophen-2-yl)methyl]-2-diethoxyphosphorylethanamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-diethoxyphosphorylethanamine (CID 112742514) is N-[(5-chlorothiophen-2-yl)methyl]-2-diethoxyphosphorylethanamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-diethoxyphosphorylethanamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-diethoxyphosphorylethanamine is CCOP(=O)(CCNCc1ccc(Cl)s1)OCC.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-diethoxyphosphorylethanamine?
The InChIKey is AWNDTDYFYQDORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClNO3PS/c1-3-15-17(14,16-4-2)8-7-13-9-10-5-6-11(12)18-10/h5-6,13H,3-4,7-9H2,1-2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-diethoxyphosphorylethanamine?
N-[(5-chlorothiophen-2-yl)methyl]-2-diethoxyphosphorylethanamine has a molecular weight of 311.77 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-diethoxyphosphorylethanamine is sourced from PubChem (CID 112742514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).