(E)-4-chloro-N-(2-ethoxyethyl)but-2-en-1-amine

C8H16ClNO — CID 81430245

IUPAC(E)-4-chloro-N-(2-ethoxyethyl)but-2-en-1-amine
SMILESCCOCCNC/C=C/CCl
InChIInChI=1S/C8H16ClNO/c1-2-11-8-7-10-6-4-3-5-9/h3-4,10H,2,5-8H2,1H3/b4-3+
InChIKeyOUEBHANKECZFKK-ONEGZZNKSA-N
MW177.68 g/mol
LogP1.41
Rot. Bonds7

About (E)-4-chloro-N-(2-ethoxyethyl)but-2-en-1-amine

(E)-4-chloro-N-(2-ethoxyethyl)but-2-en-1-amine (PubChem CID 81430245) has the molecular formula C8H16ClNO and a molecular weight of 177.68 g/mol. Its IUPAC name is (E)-4-chloro-N-(2-ethoxyethyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-(2-ethoxyethyl)but-2-en-1-amine
PubChem CID81430245
Molecular FormulaC8H16ClNO
Molecular Weight177.68 g/mol
Exact Mass177.09
IUPAC Name(E)-4-chloro-N-(2-ethoxyethyl)but-2-en-1-amine
SMILESCCOCCNC/C=C/CCl
InChIInChI=1S/C8H16ClNO/c1-2-11-8-7-10-6-4-3-5-9/h3-4,10H,2,5-8H2,1H3/b4-3+
InChIKeyOUEBHANKECZFKK-ONEGZZNKSA-N
XLogP1.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.68
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (E)-4-chloro-N-(2-ethoxyethyl)but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-(2-ethoxyethyl)but-2-en-1-amine (CID 81430245) is (E)-4-chloro-N-(2-ethoxyethyl)but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-(2-ethoxyethyl)but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-(2-ethoxyethyl)but-2-en-1-amine is CCOCCNC/C=C/CCl.
What is the InChIKey of (E)-4-chloro-N-(2-ethoxyethyl)but-2-en-1-amine?
The InChIKey is OUEBHANKECZFKK-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H16ClNO/c1-2-11-8-7-10-6-4-3-5-9/h3-4,10H,2,5-8H2,1H3/b4-3+.
What are the key properties of (E)-4-chloro-N-(2-ethoxyethyl)but-2-en-1-amine?
(E)-4-chloro-N-(2-ethoxyethyl)but-2-en-1-amine has a molecular weight of 177.68 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-(2-ethoxyethyl)but-2-en-1-amine is sourced from PubChem (CID 81430245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).