(E)-4-chloro-N-(3-ethoxypropyl)but-2-en-1-amine

C9H18ClNO — CID 81430407

IUPAC(E)-4-chloro-N-(3-ethoxypropyl)but-2-en-1-amine
SMILESCCOCCCNC/C=C/CCl
InChIInChI=1S/C9H18ClNO/c1-2-12-9-5-8-11-7-4-3-6-10/h3-4,11H,2,5-9H2,1H3/b4-3+
InChIKeyJOKXRBSNUACXTJ-ONEGZZNKSA-N
MW191.70 g/mol
LogP1.80
Rot. Bonds8

About (E)-4-chloro-N-(3-ethoxypropyl)but-2-en-1-amine

(E)-4-chloro-N-(3-ethoxypropyl)but-2-en-1-amine (PubChem CID 81430407) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is (E)-4-chloro-N-(3-ethoxypropyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-(3-ethoxypropyl)but-2-en-1-amine
PubChem CID81430407
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC Name(E)-4-chloro-N-(3-ethoxypropyl)but-2-en-1-amine
SMILESCCOCCCNC/C=C/CCl
InChIInChI=1S/C9H18ClNO/c1-2-12-9-5-8-11-7-4-3-6-10/h3-4,11H,2,5-9H2,1H3/b4-3+
InChIKeyJOKXRBSNUACXTJ-ONEGZZNKSA-N
XLogP1.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.70
LogP ≤ 51.80
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-(3-ethoxypropyl)but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-(3-ethoxypropyl)but-2-en-1-amine (CID 81430407) is (E)-4-chloro-N-(3-ethoxypropyl)but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-(3-ethoxypropyl)but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-(3-ethoxypropyl)but-2-en-1-amine is CCOCCCNC/C=C/CCl.
What is the InChIKey of (E)-4-chloro-N-(3-ethoxypropyl)but-2-en-1-amine?
The InChIKey is JOKXRBSNUACXTJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H18ClNO/c1-2-12-9-5-8-11-7-4-3-6-10/h3-4,11H,2,5-9H2,1H3/b4-3+.
What are the key properties of (E)-4-chloro-N-(3-ethoxypropyl)but-2-en-1-amine?
(E)-4-chloro-N-(3-ethoxypropyl)but-2-en-1-amine has a molecular weight of 191.70 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-(3-ethoxypropyl)but-2-en-1-amine is sourced from PubChem (CID 81430407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).