N-[(4-chlorothiophen-2-yl)methyl]-2,2-diethoxyethanamine

C11H18ClNO2S — CID 79548478

IUPACN-[(4-chlorothiophen-2-yl)methyl]-2,2-diethoxyethanamine
SMILESCCOC(CNCc1cc(Cl)cs1)OCC
InChIInChI=1S/C11H18ClNO2S/c1-3-14-11(15-4-2)7-13-6-10-5-9(12)8-16-10/h5,8,11,13H,3-4,6-7H2,1-2H3
InChIKeyQAHYEHMCZKWEBL-UHFFFAOYSA-N
MW263.79 g/mol
LogP2.89
Rot. Bonds8

About N-[(4-chlorothiophen-2-yl)methyl]-2,2-diethoxyethanamine

N-[(4-chlorothiophen-2-yl)methyl]-2,2-diethoxyethanamine (PubChem CID 79548478) has the molecular formula C11H18ClNO2S and a molecular weight of 263.79 g/mol. Its IUPAC name is N-[(4-chlorothiophen-2-yl)methyl]-2,2-diethoxyethanamine.

Molecular Properties

Compound NameN-[(4-chlorothiophen-2-yl)methyl]-2,2-diethoxyethanamine
PubChem CID79548478
Molecular FormulaC11H18ClNO2S
Molecular Weight263.79 g/mol
Exact Mass263.07
IUPAC NameN-[(4-chlorothiophen-2-yl)methyl]-2,2-diethoxyethanamine
SMILESCCOC(CNCc1cc(Cl)cs1)OCC
InChIInChI=1S/C11H18ClNO2S/c1-3-14-11(15-4-2)7-13-6-10-5-9(12)8-16-10/h5,8,11,13H,3-4,6-7H2,1-2H3
InChIKeyQAHYEHMCZKWEBL-UHFFFAOYSA-N
XLogP2.89
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.79
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-2,2-diethoxyethanamine?
The IUPAC name of N-[(4-chlorothiophen-2-yl)methyl]-2,2-diethoxyethanamine (CID 79548478) is N-[(4-chlorothiophen-2-yl)methyl]-2,2-diethoxyethanamine.
What is the SMILES notation for N-[(4-chlorothiophen-2-yl)methyl]-2,2-diethoxyethanamine?
The canonical SMILES for N-[(4-chlorothiophen-2-yl)methyl]-2,2-diethoxyethanamine is CCOC(CNCc1cc(Cl)cs1)OCC.
What is the InChIKey of N-[(4-chlorothiophen-2-yl)methyl]-2,2-diethoxyethanamine?
The InChIKey is QAHYEHMCZKWEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO2S/c1-3-14-11(15-4-2)7-13-6-10-5-9(12)8-16-10/h5,8,11,13H,3-4,6-7H2,1-2H3.
What are the key properties of N-[(4-chlorothiophen-2-yl)methyl]-2,2-diethoxyethanamine?
N-[(4-chlorothiophen-2-yl)methyl]-2,2-diethoxyethanamine has a molecular weight of 263.79 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorothiophen-2-yl)methyl]-2,2-diethoxyethanamine is sourced from PubChem (CID 79548478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).