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

C9H16ClNO — CID 81429931

IUPAC(E)-4-chloro-N-(oxolan-3-ylmethyl)but-2-en-1-amine
SMILESClC/C=C/CNCC1CCOC1
InChIInChI=1S/C9H16ClNO/c10-4-1-2-5-11-7-9-3-6-12-8-9/h1-2,9,11H,3-8H2/b2-1+
InChIKeyCOLJMYPGBZWIAE-OWOJBTEDSA-N
MW189.69 g/mol
LogP1.41
Rot. Bonds5

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

(E)-4-chloro-N-(oxolan-3-ylmethyl)but-2-en-1-amine (PubChem CID 81429931) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is (E)-4-chloro-N-(oxolan-3-ylmethyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-(oxolan-3-ylmethyl)but-2-en-1-amine
PubChem CID81429931
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC Name(E)-4-chloro-N-(oxolan-3-ylmethyl)but-2-en-1-amine
SMILESClC/C=C/CNCC1CCOC1
InChIInChI=1S/C9H16ClNO/c10-4-1-2-5-11-7-9-3-6-12-8-9/h1-2,9,11H,3-8H2/b2-1+
InChIKeyCOLJMYPGBZWIAE-OWOJBTEDSA-N
XLogP1.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
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-(oxolan-3-ylmethyl)but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-(oxolan-3-ylmethyl)but-2-en-1-amine (CID 81429931) is (E)-4-chloro-N-(oxolan-3-ylmethyl)but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-(oxolan-3-ylmethyl)but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-(oxolan-3-ylmethyl)but-2-en-1-amine is ClC/C=C/CNCC1CCOC1.
What is the InChIKey of (E)-4-chloro-N-(oxolan-3-ylmethyl)but-2-en-1-amine?
The InChIKey is COLJMYPGBZWIAE-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H16ClNO/c10-4-1-2-5-11-7-9-3-6-12-8-9/h1-2,9,11H,3-8H2/b2-1+.
What are the key properties of (E)-4-chloro-N-(oxolan-3-ylmethyl)but-2-en-1-amine?
(E)-4-chloro-N-(oxolan-3-ylmethyl)but-2-en-1-amine has a molecular weight of 189.69 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-(oxolan-3-ylmethyl)but-2-en-1-amine is sourced from PubChem (CID 81429931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).