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

C20H25NO2 — CID 126127366

IUPACN-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline
SMILESC=CCc1cc(CNc2ccccc2C)cc(OC)c1OCC
InChIInChI=1S/C20H25NO2/c1-5-9-17-12-16(13-19(22-4)20(17)23-6-2)14-21-18-11-8-7-10-15(18)3/h5,7-8,10-13,21H,1,6,9,14H2,2-4H3
InChIKeyXZBWTHWGUNOCQI-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.74
Rot. Bonds8

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

N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline (PubChem CID 126127366) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline.

Molecular Properties

Compound NameN-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline
PubChem CID126127366
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC NameN-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline
SMILESC=CCc1cc(CNc2ccccc2C)cc(OC)c1OCC
InChIInChI=1S/C20H25NO2/c1-5-9-17-12-16(13-19(22-4)20(17)23-6-2)14-21-18-11-8-7-10-15(18)3/h5,7-8,10-13,21H,1,6,9,14H2,2-4H3
InChIKeyXZBWTHWGUNOCQI-UHFFFAOYSA-N
XLogP4.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-diethoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline
CID 126116662
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-2-methylaniline
CID 126122526
[2-ethoxy-4-[(2-methylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126118827
5-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-2-methylaniline
CID 126115586
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylaniline
CID 900370
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]-1-(4-fluorophenyl)methanamine
CID 17213394
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]butan-2-amine
CID 17213374
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methyl]aniline
CID 126120667
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-1-(furan-2-yl)methanamine
CID 17213414
N-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-3,4-dimethylaniline
CID 126124235
5-chloro-N-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methyl]-2-methylaniline
CID 126127689

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline?
The IUPAC name of N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline (CID 126127366) is N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline.
What is the SMILES notation for N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline?
The canonical SMILES for N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline is C=CCc1cc(CNc2ccccc2C)cc(OC)c1OCC.
What is the InChIKey of N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline?
The InChIKey is XZBWTHWGUNOCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-5-9-17-12-16(13-19(22-4)20(17)23-6-2)14-21-18-11-8-7-10-15(18)3/h5,7-8,10-13,21H,1,6,9,14H2,2-4H3.
What are the key properties of N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline?
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline has a molecular weight of 311.43 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline is sourced from PubChem (CID 126127366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).