4-chloro-N-ethyl-N-(2-methoxyethyl)but-2-en-1-amine

C9H18ClNO — CID 77051135

IUPAC4-chloro-N-ethyl-N-(2-methoxyethyl)but-2-en-1-amine
SMILESCCN(CC=CCCl)CCOC
InChIInChI=1S/C9H18ClNO/c1-3-11(8-9-12-2)7-5-4-6-10/h4-5H,3,6-9H2,1-2H3
InChIKeyVOLVGQBOMNSROM-UHFFFAOYSA-N
MW191.70 g/mol
LogP1.75
Rot. Bonds7

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

4-chloro-N-ethyl-N-(2-methoxyethyl)but-2-en-1-amine (PubChem CID 77051135) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is 4-chloro-N-ethyl-N-(2-methoxyethyl)but-2-en-1-amine.

Molecular Properties

Compound Name4-chloro-N-ethyl-N-(2-methoxyethyl)but-2-en-1-amine
PubChem CID77051135
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC Name4-chloro-N-ethyl-N-(2-methoxyethyl)but-2-en-1-amine
SMILESCCN(CC=CCCl)CCOC
InChIInChI=1S/C9H18ClNO/c1-3-11(8-9-12-2)7-5-4-6-10/h4-5H,3,6-9H2,1-2H3
InChIKeyVOLVGQBOMNSROM-UHFFFAOYSA-N
XLogP1.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.70
LogP ≤ 51.75
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-ethyl-N-(2-methoxyethyl)but-2-en-1-amine?
The IUPAC name of 4-chloro-N-ethyl-N-(2-methoxyethyl)but-2-en-1-amine (CID 77051135) is 4-chloro-N-ethyl-N-(2-methoxyethyl)but-2-en-1-amine.
What is the SMILES notation for 4-chloro-N-ethyl-N-(2-methoxyethyl)but-2-en-1-amine?
The canonical SMILES for 4-chloro-N-ethyl-N-(2-methoxyethyl)but-2-en-1-amine is CCN(CC=CCCl)CCOC.
What is the InChIKey of 4-chloro-N-ethyl-N-(2-methoxyethyl)but-2-en-1-amine?
The InChIKey is VOLVGQBOMNSROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO/c1-3-11(8-9-12-2)7-5-4-6-10/h4-5H,3,6-9H2,1-2H3.
What are the key properties of 4-chloro-N-ethyl-N-(2-methoxyethyl)but-2-en-1-amine?
4-chloro-N-ethyl-N-(2-methoxyethyl)but-2-en-1-amine has a molecular weight of 191.70 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-ethyl-N-(2-methoxyethyl)but-2-en-1-amine is sourced from PubChem (CID 77051135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).