2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]ethanamine

C21H26ClNO2 — CID 17208796

IUPAC2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]ethanamine
SMILESC=CCc1cc(CNCCc2ccc(Cl)cc2)cc(OC)c1OCC
InChIInChI=1S/C21H26ClNO2/c1-4-6-18-13-17(14-20(24-3)21(18)25-5-2)15-23-12-11-16-7-9-19(22)10-8-16/h4,7-10,13-14,23H,1,5-6,11-12,15H2,2-3H3
InChIKeyIODWQNGJZJMWHB-UHFFFAOYSA-N
MW359.90 g/mol
LogP4.81
Rot. Bonds10

About 2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]ethanamine

2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]ethanamine (PubChem CID 17208796) has the molecular formula C21H26ClNO2 and a molecular weight of 359.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]ethanamine
PubChem CID17208796
Molecular FormulaC21H26ClNO2
Molecular Weight359.90 g/mol
Exact Mass359.17
IUPAC Name2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]ethanamine
SMILESC=CCc1cc(CNCCc2ccc(Cl)cc2)cc(OC)c1OCC
InChIInChI=1S/C21H26ClNO2/c1-4-6-18-13-17(14-20(24-3)21(18)25-5-2)15-23-12-11-16-7-9-19(22)10-8-16/h4,7-10,13-14,23H,1,5-6,11-12,15H2,2-3H3
InChIKeyIODWQNGJZJMWHB-UHFFFAOYSA-N
XLogP4.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.90
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 17208572
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 17213394
N'-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215845
2-[3-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]propylamino]ethanol
CID 17214431
2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]ethanamine
CID 17208570
N',N'-dibutyl-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propane-1,3-diamine
CID 17214907
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 17158093
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-1-(furan-2-yl)methanamine
CID 17213414
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propan-2-amine;hydrochloride
CID 17213427
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]butan-2-amine
CID 17213374
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride
CID 17208406
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208508

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]ethanamine?
The IUPAC name of 2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]ethanamine (CID 17208796) is 2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]ethanamine?
The canonical SMILES for 2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]ethanamine is C=CCc1cc(CNCCc2ccc(Cl)cc2)cc(OC)c1OCC.
What is the InChIKey of 2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]ethanamine?
The InChIKey is IODWQNGJZJMWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO2/c1-4-6-18-13-17(14-20(24-3)21(18)25-5-2)15-23-12-11-16-7-9-19(22)10-8-16/h4,7-10,13-14,23H,1,5-6,11-12,15H2,2-3H3.
What are the key properties of 2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]ethanamine?
2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]ethanamine has a molecular weight of 359.90 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]ethanamine is sourced from PubChem (CID 17208796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).