4-(2-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine

C13H18ClNO — CID 79598671

IUPAC4-(2-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine
SMILESCOCCNCCC=Cc1ccccc1Cl
InChIInChI=1S/C13H18ClNO/c1-16-11-10-15-9-5-4-7-12-6-2-3-8-13(12)14/h2-4,6-8,15H,5,9-11H2,1H3
InChIKeyHGHUQIUGJLJXGI-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.98
Rot. Bonds7

About 4-(2-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine

4-(2-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine (PubChem CID 79598671) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine
PubChem CID79598671
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name4-(2-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine
SMILESCOCCNCCC=Cc1ccccc1Cl
InChIInChI=1S/C13H18ClNO/c1-16-11-10-15-9-5-4-7-12-6-2-3-8-13(12)14/h2-4,6-8,15H,5,9-11H2,1H3
InChIKeyHGHUQIUGJLJXGI-UHFFFAOYSA-N
XLogP2.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine
CID 79598026
(E)-5-(3-chloro-2-fluorophenyl)-N-(2-methoxyethyl)pent-3-en-1-amine
CID 102864136
3-(2,6-dichlorophenyl)-N-(2-methoxyethyl)prop-2-en-1-amine
CID 79340039
N-(2-methoxyethyl)-3-(2-methoxyphenyl)prop-2-en-1-amine
CID 78918220
(E)-4-(3-bromo-2,4-dimethoxyphenyl)-N-(2-methoxyethyl)but-3-en-1-amine
CID 103524115
(E)-3-(2-chlorophenyl)-N-methylprop-2-en-1-amine
CID 54775827
4-(3,5-dimethylphenyl)-N-(2-methoxyethyl)but-3-en-1-amine
CID 79597907
(E)-3-(2-chlorophenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide
CID 6233163
(E)-5-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)pent-3-en-1-amine
CID 114013102
N-(2-methoxyethyl)-5-pyridin-2-ylpent-3-en-1-amine
CID 79598410
N-(2-methoxyethyl)-4-(2-methylpyrazol-3-yl)but-3-en-1-amine
CID 79597918
1-chloro-2-[(E)-3-dimethylphosphorylprop-1-enyl]benzene
CID 59068903

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine?
The IUPAC name of 4-(2-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine (CID 79598671) is 4-(2-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine.
What is the SMILES notation for 4-(2-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine?
The canonical SMILES for 4-(2-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine is COCCNCCC=Cc1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine?
The InChIKey is HGHUQIUGJLJXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-16-11-10-15-9-5-4-7-12-6-2-3-8-13(12)14/h2-4,6-8,15H,5,9-11H2,1H3.
What are the key properties of 4-(2-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine?
4-(2-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine has a molecular weight of 239.75 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-(2-methoxyethyl)but-3-en-1-amine is sourced from PubChem (CID 79598671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).