2-[(5-chlorothiophen-2-yl)methyl]-2-ethyl-N-(2-methoxyethyl)butan-1-amine

C14H24ClNOS — CID 55106945

IUPAC2-[(5-chlorothiophen-2-yl)methyl]-2-ethyl-N-(2-methoxyethyl)butan-1-amine
SMILESCCC(CC)(CNCCOC)Cc1ccc(Cl)s1
InChIInChI=1S/C14H24ClNOS/c1-4-14(5-2,11-16-8-9-17-3)10-12-6-7-13(15)18-12/h6-7,16H,4-5,8-11H2,1-3H3
InChIKeyXXLIKKIGNAESII-UHFFFAOYSA-N
MW289.87 g/mol
LogP3.99
Rot. Bonds9

About 2-[(5-chlorothiophen-2-yl)methyl]-2-ethyl-N-(2-methoxyethyl)butan-1-amine

2-[(5-chlorothiophen-2-yl)methyl]-2-ethyl-N-(2-methoxyethyl)butan-1-amine (PubChem CID 55106945) has the molecular formula C14H24ClNOS and a molecular weight of 289.87 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methyl]-2-ethyl-N-(2-methoxyethyl)butan-1-amine.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methyl]-2-ethyl-N-(2-methoxyethyl)butan-1-amine
PubChem CID55106945
Molecular FormulaC14H24ClNOS
Molecular Weight289.87 g/mol
Exact Mass289.13
IUPAC Name2-[(5-chlorothiophen-2-yl)methyl]-2-ethyl-N-(2-methoxyethyl)butan-1-amine
SMILESCCC(CC)(CNCCOC)Cc1ccc(Cl)s1
InChIInChI=1S/C14H24ClNOS/c1-4-14(5-2,11-16-8-9-17-3)10-12-6-7-13(15)18-12/h6-7,16H,4-5,8-11H2,1-3H3
InChIKeyXXLIKKIGNAESII-UHFFFAOYSA-N
XLogP3.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.87
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl]-2-ethyl-N-(2-methoxyethyl)butan-1-amine?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl]-2-ethyl-N-(2-methoxyethyl)butan-1-amine (CID 55106945) is 2-[(5-chlorothiophen-2-yl)methyl]-2-ethyl-N-(2-methoxyethyl)butan-1-amine.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methyl]-2-ethyl-N-(2-methoxyethyl)butan-1-amine?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methyl]-2-ethyl-N-(2-methoxyethyl)butan-1-amine is CCC(CC)(CNCCOC)Cc1ccc(Cl)s1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methyl]-2-ethyl-N-(2-methoxyethyl)butan-1-amine?
The InChIKey is XXLIKKIGNAESII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClNOS/c1-4-14(5-2,11-16-8-9-17-3)10-12-6-7-13(15)18-12/h6-7,16H,4-5,8-11H2,1-3H3.
What are the key properties of 2-[(5-chlorothiophen-2-yl)methyl]-2-ethyl-N-(2-methoxyethyl)butan-1-amine?
2-[(5-chlorothiophen-2-yl)methyl]-2-ethyl-N-(2-methoxyethyl)butan-1-amine has a molecular weight of 289.87 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methyl]-2-ethyl-N-(2-methoxyethyl)butan-1-amine is sourced from PubChem (CID 55106945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).