(E)-3-chloro-N-(2-methoxyethyl)prop-2-en-1-amine

C6H12ClNO — CID 103887331

IUPAC(E)-3-chloro-N-(2-methoxyethyl)prop-2-en-1-amine
SMILESCOCCNC/C=C/Cl
InChIInChI=1S/C6H12ClNO/c1-9-6-5-8-4-2-3-7/h2-3,8H,4-6H2,1H3/b3-2+
InChIKeyMFMBDHOXXZPTGA-NSCUHMNNSA-N
MW149.62 g/mol
LogP0.97
Rot. Bonds5

About (E)-3-chloro-N-(2-methoxyethyl)prop-2-en-1-amine

(E)-3-chloro-N-(2-methoxyethyl)prop-2-en-1-amine (PubChem CID 103887331) has the molecular formula C6H12ClNO and a molecular weight of 149.62 g/mol. Its IUPAC name is (E)-3-chloro-N-(2-methoxyethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-chloro-N-(2-methoxyethyl)prop-2-en-1-amine
PubChem CID103887331
Molecular FormulaC6H12ClNO
Molecular Weight149.62 g/mol
Exact Mass149.06
IUPAC Name(E)-3-chloro-N-(2-methoxyethyl)prop-2-en-1-amine
SMILESCOCCNC/C=C/Cl
InChIInChI=1S/C6H12ClNO/c1-9-6-5-8-4-2-3-7/h2-3,8H,4-6H2,1H3/b3-2+
InChIKeyMFMBDHOXXZPTGA-NSCUHMNNSA-N
XLogP0.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.62
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (E)-3-chloro-N-(2-methoxyethyl)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-(2-methoxyethyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-chloro-N-(2-methoxyethyl)prop-2-en-1-amine (CID 103887331) is (E)-3-chloro-N-(2-methoxyethyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-chloro-N-(2-methoxyethyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-chloro-N-(2-methoxyethyl)prop-2-en-1-amine is COCCNC/C=C/Cl.
What is the InChIKey of (E)-3-chloro-N-(2-methoxyethyl)prop-2-en-1-amine?
The InChIKey is MFMBDHOXXZPTGA-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H12ClNO/c1-9-6-5-8-4-2-3-7/h2-3,8H,4-6H2,1H3/b3-2+.
What are the key properties of (E)-3-chloro-N-(2-methoxyethyl)prop-2-en-1-amine?
(E)-3-chloro-N-(2-methoxyethyl)prop-2-en-1-amine has a molecular weight of 149.62 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-N-(2-methoxyethyl)prop-2-en-1-amine is sourced from PubChem (CID 103887331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).