4-[(E)-but-2-enoxy]-3-prop-2-enylaniline

C13H17NO — CID 107898642

IUPAC4-[(E)-but-2-enoxy]-3-prop-2-enylaniline
SMILESC=CCc1cc(N)ccc1OC/C=C/C
InChIInChI=1S/C13H17NO/c1-3-5-9-15-13-8-7-12(14)10-11(13)6-4-2/h3-5,7-8,10H,2,6,9,14H2,1H3/b5-3+
InChIKeyRBPSTVYYRRNQBA-HWKANZROSA-N
MW203.28 g/mol
LogP2.95
Rot. Bonds5

About 4-[(E)-but-2-enoxy]-3-prop-2-enylaniline

4-[(E)-but-2-enoxy]-3-prop-2-enylaniline (PubChem CID 107898642) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 4-[(E)-but-2-enoxy]-3-prop-2-enylaniline.

Molecular Properties

Compound Name4-[(E)-but-2-enoxy]-3-prop-2-enylaniline
PubChem CID107898642
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name4-[(E)-but-2-enoxy]-3-prop-2-enylaniline
SMILESC=CCc1cc(N)ccc1OC/C=C/C
InChIInChI=1S/C13H17NO/c1-3-5-9-15-13-8-7-12(14)10-11(13)6-4-2/h3-5,7-8,10H,2,6,9,14H2,1H3/b5-3+
InChIKeyRBPSTVYYRRNQBA-HWKANZROSA-N
XLogP2.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylaniline
CID 10332272
4-[(5-methyloxolan-2-yl)methoxy]-3-prop-2-enylaniline
CID 103132623
4-ethoxy-1-prop-2-enoxy-2-prop-2-enylbenzene
CID 24770219
4-(5,6-dimethylpyrazin-2-yl)oxy-3-prop-2-enylaniline
CID 114476341
4-phenyl-1-prop-2-enoxy-2-prop-2-enylbenzene
CID 155642904
4-[(3-bromo-5-fluorophenyl)methoxy]-3-prop-2-enylaniline
CID 79705061
4-methoxy-3-(prop-2-enoxymethyl)aniline
CID 53363952
methyl 4-prop-2-enoxy-3-prop-2-enylbenzoate
CID 11241748
2-[4-amino-2-(prop-2-enoxymethyl)phenoxy]ethanol
CID 66510838
1,4-diethoxy-2-prop-2-enylbenzene
CID 24770734
1-[2-[(E)-but-2-enoxy]-5-chlorophenyl]butan-2-amine
CID 54929309
2-(4-amino-2-prop-2-enylphenoxy)-3-chloropyridine-4-carbonitrile
CID 107061102

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-2-enoxy]-3-prop-2-enylaniline?
The IUPAC name of 4-[(E)-but-2-enoxy]-3-prop-2-enylaniline (CID 107898642) is 4-[(E)-but-2-enoxy]-3-prop-2-enylaniline.
What is the SMILES notation for 4-[(E)-but-2-enoxy]-3-prop-2-enylaniline?
The canonical SMILES for 4-[(E)-but-2-enoxy]-3-prop-2-enylaniline is C=CCc1cc(N)ccc1OC/C=C/C.
What is the InChIKey of 4-[(E)-but-2-enoxy]-3-prop-2-enylaniline?
The InChIKey is RBPSTVYYRRNQBA-HWKANZROSA-N. The full InChI is InChI=1S/C13H17NO/c1-3-5-9-15-13-8-7-12(14)10-11(13)6-4-2/h3-5,7-8,10H,2,6,9,14H2,1H3/b5-3+.
What are the key properties of 4-[(E)-but-2-enoxy]-3-prop-2-enylaniline?
4-[(E)-but-2-enoxy]-3-prop-2-enylaniline has a molecular weight of 203.28 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-enoxy]-3-prop-2-enylaniline is sourced from PubChem (CID 107898642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).