N-[(3,4-diethoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline

C21H27NO2 — CID 126116662

IUPACN-[(3,4-diethoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline
SMILESC=CCc1cc(CNc2ccccc2C)cc(OCC)c1OCC
InChIInChI=1S/C21H27NO2/c1-5-10-18-13-17(14-20(23-6-2)21(18)24-7-3)15-22-19-12-9-8-11-16(19)4/h5,8-9,11-14,22H,1,6-7,10,15H2,2-4H3
InChIKeyUTGOIIFTUPLCCC-UHFFFAOYSA-N
MW325.45 g/mol
LogP5.13
Rot. Bonds9

About N-[(3,4-diethoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline

N-[(3,4-diethoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline (PubChem CID 126116662) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is N-[(3,4-diethoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline.

Molecular Properties

Compound NameN-[(3,4-diethoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline
PubChem CID126116662
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC NameN-[(3,4-diethoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline
SMILESC=CCc1cc(CNc2ccccc2C)cc(OCC)c1OCC
InChIInChI=1S/C21H27NO2/c1-5-10-18-13-17(14-20(23-6-2)21(18)24-7-3)15-22-19-12-9-8-11-16(19)4/h5,8-9,11-14,22H,1,6-7,10,15H2,2-4H3
InChIKeyUTGOIIFTUPLCCC-UHFFFAOYSA-N
XLogP5.13
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 55.13
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-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline
CID 126127366
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-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methyl]-2-methylaniline
CID 126127689
N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline
CID 126122017
5-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-2-methylaniline
CID 126122245
N-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-3,4-dimethylaniline
CID 126124235
N-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-4-methylaniline
CID 126125593
[2-ethoxy-4-[(2-ethylanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126124320
[4-[(2,5-dimethylanilino)methyl]-2-ethoxy-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126142592
N-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-methylaniline
CID 126120424
4-ethoxy-N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline
CID 126126988

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-diethoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline?
The IUPAC name of N-[(3,4-diethoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline (CID 126116662) is N-[(3,4-diethoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline.
What is the SMILES notation for N-[(3,4-diethoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline?
The canonical SMILES for N-[(3,4-diethoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline is C=CCc1cc(CNc2ccccc2C)cc(OCC)c1OCC.
What is the InChIKey of N-[(3,4-diethoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline?
The InChIKey is UTGOIIFTUPLCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-5-10-18-13-17(14-20(23-6-2)21(18)24-7-3)15-22-19-12-9-8-11-16(19)4/h5,8-9,11-14,22H,1,6-7,10,15H2,2-4H3.
What are the key properties of N-[(3,4-diethoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline?
N-[(3,4-diethoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline has a molecular weight of 325.45 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-diethoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline is sourced from PubChem (CID 126116662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).