4-chloro-N-(2-methoxyethyl)-N-methylbut-2-en-1-amine

C8H16ClNO — CID 77051742

IUPAC4-chloro-N-(2-methoxyethyl)-N-methylbut-2-en-1-amine
SMILESCOCCN(C)CC=CCCl
InChIInChI=1S/C8H16ClNO/c1-10(7-8-11-2)6-4-3-5-9/h3-4H,5-8H2,1-2H3
InChIKeyQLKMLQJEFDMGFC-UHFFFAOYSA-N
MW177.68 g/mol
LogP1.36
Rot. Bonds6

About 4-chloro-N-(2-methoxyethyl)-N-methylbut-2-en-1-amine

4-chloro-N-(2-methoxyethyl)-N-methylbut-2-en-1-amine (PubChem CID 77051742) has the molecular formula C8H16ClNO and a molecular weight of 177.68 g/mol. Its IUPAC name is 4-chloro-N-(2-methoxyethyl)-N-methylbut-2-en-1-amine.

Molecular Properties

Compound Name4-chloro-N-(2-methoxyethyl)-N-methylbut-2-en-1-amine
PubChem CID77051742
Molecular FormulaC8H16ClNO
Molecular Weight177.68 g/mol
Exact Mass177.09
IUPAC Name4-chloro-N-(2-methoxyethyl)-N-methylbut-2-en-1-amine
SMILESCOCCN(C)CC=CCCl
InChIInChI=1S/C8H16ClNO/c1-10(7-8-11-2)6-4-3-5-9/h3-4H,5-8H2,1-2H3
InChIKeyQLKMLQJEFDMGFC-UHFFFAOYSA-N
XLogP1.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.68
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methoxyethyl)-N-methylbut-2-en-1-amine?
The IUPAC name of 4-chloro-N-(2-methoxyethyl)-N-methylbut-2-en-1-amine (CID 77051742) is 4-chloro-N-(2-methoxyethyl)-N-methylbut-2-en-1-amine.
What is the SMILES notation for 4-chloro-N-(2-methoxyethyl)-N-methylbut-2-en-1-amine?
The canonical SMILES for 4-chloro-N-(2-methoxyethyl)-N-methylbut-2-en-1-amine is COCCN(C)CC=CCCl.
What is the InChIKey of 4-chloro-N-(2-methoxyethyl)-N-methylbut-2-en-1-amine?
The InChIKey is QLKMLQJEFDMGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO/c1-10(7-8-11-2)6-4-3-5-9/h3-4H,5-8H2,1-2H3.
What are the key properties of 4-chloro-N-(2-methoxyethyl)-N-methylbut-2-en-1-amine?
4-chloro-N-(2-methoxyethyl)-N-methylbut-2-en-1-amine has a molecular weight of 177.68 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methoxyethyl)-N-methylbut-2-en-1-amine is sourced from PubChem (CID 77051742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).