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

C22H27NO2 — CID 126125593

IUPACN-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-4-methylaniline
SMILESC=CCOc1c(CC=C)cc(CNc2ccc(C)cc2)cc1OCC
InChIInChI=1S/C22H27NO2/c1-5-8-19-14-18(16-23-20-11-9-17(4)10-12-20)15-21(24-7-3)22(19)25-13-6-2/h5-6,9-12,14-15,23H,1-2,7-8,13,16H2,3-4H3
InChIKeySMDAPXBBDPHCGP-UHFFFAOYSA-N
MW337.46 g/mol
LogP5.30
Rot. Bonds10

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

N-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-4-methylaniline (PubChem CID 126125593) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is N-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-4-methylaniline
PubChem CID126125593
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC NameN-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-4-methylaniline
SMILESC=CCOc1c(CC=C)cc(CNc2ccc(C)cc2)cc1OCC
InChIInChI=1S/C22H27NO2/c1-5-8-19-14-18(16-23-20-11-9-17(4)10-12-20)15-21(24-7-3)22(19)25-13-6-2/h5-6,9-12,14-15,23H,1-2,7-8,13,16H2,3-4H3
InChIKeySMDAPXBBDPHCGP-UHFFFAOYSA-N
XLogP5.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 55.30
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-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-3,4-dimethylaniline
CID 126124235
4-ethoxy-N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline
CID 126126988
4-ethoxy-N-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methyl]aniline
CID 126126864
[2-ethoxy-4-[(4-ethoxyanilino)methyl]-6-prop-2-enylphenyl] 4-methylbenzenesulfonate
CID 126125792
N-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methyl]aniline
CID 126122017
N-[(3,4-diethoxy-5-prop-2-enylphenyl)methyl]-2-methylaniline
CID 126116662
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline
CID 126124704
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline
CID 126118027
(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methanamine
CID 54849601
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methyl]aniline
CID 126120667
N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline
CID 126119435
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline
CID 126115921

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-4-methylaniline?
The IUPAC name of N-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-4-methylaniline (CID 126125593) is N-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-4-methylaniline.
What is the SMILES notation for N-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-4-methylaniline?
The canonical SMILES for N-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-4-methylaniline is C=CCOc1c(CC=C)cc(CNc2ccc(C)cc2)cc1OCC.
What is the InChIKey of N-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-4-methylaniline?
The InChIKey is SMDAPXBBDPHCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-5-8-19-14-18(16-23-20-11-9-17(4)10-12-20)15-21(24-7-3)22(19)25-13-6-2/h5-6,9-12,14-15,23H,1-2,7-8,13,16H2,3-4H3.
What are the key properties of N-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-4-methylaniline?
N-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-4-methylaniline has a molecular weight of 337.46 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)methyl]-4-methylaniline is sourced from PubChem (CID 126125593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).