(E)-3-chloro-N-[1-(oxolan-3-yl)ethyl]prop-2-en-1-amine

C9H16ClNO — CID 104892139

IUPAC(E)-3-chloro-N-[1-(oxolan-3-yl)ethyl]prop-2-en-1-amine
SMILESCC(NC/C=C/Cl)C1CCOC1
InChIInChI=1S/C9H16ClNO/c1-8(11-5-2-4-10)9-3-6-12-7-9/h2,4,8-9,11H,3,5-7H2,1H3/b4-2+
InChIKeyBIVGXIPSCJKMQF-DUXPYHPUSA-N
MW189.69 g/mol
LogP1.75
Rot. Bonds4

About (E)-3-chloro-N-[1-(oxolan-3-yl)ethyl]prop-2-en-1-amine

(E)-3-chloro-N-[1-(oxolan-3-yl)ethyl]prop-2-en-1-amine (PubChem CID 104892139) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is (E)-3-chloro-N-[1-(oxolan-3-yl)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-chloro-N-[1-(oxolan-3-yl)ethyl]prop-2-en-1-amine
PubChem CID104892139
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC Name(E)-3-chloro-N-[1-(oxolan-3-yl)ethyl]prop-2-en-1-amine
SMILESCC(NC/C=C/Cl)C1CCOC1
InChIInChI=1S/C9H16ClNO/c1-8(11-5-2-4-10)9-3-6-12-7-9/h2,4,8-9,11H,3,5-7H2,1H3/b4-2+
InChIKeyBIVGXIPSCJKMQF-DUXPYHPUSA-N
XLogP1.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (E)-3-chloro-N-[1-(oxolan-3-yl)ethyl]prop-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-N-[1-(oxolan-3-yl)ethyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-chloro-N-[1-(oxolan-3-yl)ethyl]prop-2-en-1-amine (CID 104892139) is (E)-3-chloro-N-[1-(oxolan-3-yl)ethyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-chloro-N-[1-(oxolan-3-yl)ethyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-chloro-N-[1-(oxolan-3-yl)ethyl]prop-2-en-1-amine is CC(NC/C=C/Cl)C1CCOC1.
What is the InChIKey of (E)-3-chloro-N-[1-(oxolan-3-yl)ethyl]prop-2-en-1-amine?
The InChIKey is BIVGXIPSCJKMQF-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H16ClNO/c1-8(11-5-2-4-10)9-3-6-12-7-9/h2,4,8-9,11H,3,5-7H2,1H3/b4-2+.
What are the key properties of (E)-3-chloro-N-[1-(oxolan-3-yl)ethyl]prop-2-en-1-amine?
(E)-3-chloro-N-[1-(oxolan-3-yl)ethyl]prop-2-en-1-amine has a molecular weight of 189.69 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-N-[1-(oxolan-3-yl)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 104892139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).