N-[2-(2-chloroethoxy)ethyl]-N-methylbutan-2-amine

C9H20ClNO — CID 63666470

IUPACN-[2-(2-chloroethoxy)ethyl]-N-methylbutan-2-amine
SMILESCCC(C)N(C)CCOCCCl
InChIInChI=1S/C9H20ClNO/c1-4-9(2)11(3)6-8-12-7-5-10/h9H,4-8H2,1-3H3
InChIKeyLORSCBQMJQOQGK-UHFFFAOYSA-N
MW193.72 g/mol
LogP1.97
Rot. Bonds7

About N-[2-(2-chloroethoxy)ethyl]-N-methylbutan-2-amine

N-[2-(2-chloroethoxy)ethyl]-N-methylbutan-2-amine (PubChem CID 63666470) has the molecular formula C9H20ClNO and a molecular weight of 193.72 g/mol. Its IUPAC name is N-[2-(2-chloroethoxy)ethyl]-N-methylbutan-2-amine.

Molecular Properties

Compound NameN-[2-(2-chloroethoxy)ethyl]-N-methylbutan-2-amine
PubChem CID63666470
Molecular FormulaC9H20ClNO
Molecular Weight193.72 g/mol
Exact Mass193.12
IUPAC NameN-[2-(2-chloroethoxy)ethyl]-N-methylbutan-2-amine
SMILESCCC(C)N(C)CCOCCCl
InChIInChI=1S/C9H20ClNO/c1-4-9(2)11(3)6-8-12-7-5-10/h9H,4-8H2,1-3H3
InChIKeyLORSCBQMJQOQGK-UHFFFAOYSA-N
XLogP1.97
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.72
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroethoxy)ethyl]-N-methylbutan-2-amine?
The IUPAC name of N-[2-(2-chloroethoxy)ethyl]-N-methylbutan-2-amine (CID 63666470) is N-[2-(2-chloroethoxy)ethyl]-N-methylbutan-2-amine.
What is the SMILES notation for N-[2-(2-chloroethoxy)ethyl]-N-methylbutan-2-amine?
The canonical SMILES for N-[2-(2-chloroethoxy)ethyl]-N-methylbutan-2-amine is CCC(C)N(C)CCOCCCl.
What is the InChIKey of N-[2-(2-chloroethoxy)ethyl]-N-methylbutan-2-amine?
The InChIKey is LORSCBQMJQOQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO/c1-4-9(2)11(3)6-8-12-7-5-10/h9H,4-8H2,1-3H3.
What are the key properties of N-[2-(2-chloroethoxy)ethyl]-N-methylbutan-2-amine?
N-[2-(2-chloroethoxy)ethyl]-N-methylbutan-2-amine has a molecular weight of 193.72 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethoxy)ethyl]-N-methylbutan-2-amine is sourced from PubChem (CID 63666470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).