4-[(5-methyloxolan-2-yl)methoxy]-3-prop-2-enylaniline

C15H21NO2 — CID 103132623

IUPAC4-[(5-methyloxolan-2-yl)methoxy]-3-prop-2-enylaniline
SMILESC=CCc1cc(N)ccc1OCC1CCC(C)O1
InChIInChI=1S/C15H21NO2/c1-3-4-12-9-13(16)6-8-15(12)17-10-14-7-5-11(2)18-14/h3,6,8-9,11,14H,1,4-5,7,10,16H2,2H3
InChIKeyOQJKTABWOCRMQG-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.94
Rot. Bonds5

About 4-[(5-methyloxolan-2-yl)methoxy]-3-prop-2-enylaniline

4-[(5-methyloxolan-2-yl)methoxy]-3-prop-2-enylaniline (PubChem CID 103132623) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-[(5-methyloxolan-2-yl)methoxy]-3-prop-2-enylaniline.

Molecular Properties

Compound Name4-[(5-methyloxolan-2-yl)methoxy]-3-prop-2-enylaniline
PubChem CID103132623
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name4-[(5-methyloxolan-2-yl)methoxy]-3-prop-2-enylaniline
SMILESC=CCc1cc(N)ccc1OCC1CCC(C)O1
InChIInChI=1S/C15H21NO2/c1-3-4-12-9-13(16)6-8-15(12)17-10-14-7-5-11(2)18-14/h3,6,8-9,11,14H,1,4-5,7,10,16H2,2H3
InChIKeyOQJKTABWOCRMQG-UHFFFAOYSA-N
XLogP2.94
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[(5-methyloxolan-2-yl)methoxy]aniline
CID 103132575
4-methyl-3-[(5-methyloxolan-2-yl)methoxy]aniline
CID 103132582
4-[(E)-but-2-enoxy]-3-prop-2-enylaniline
CID 107898642
3-[(5-methyloxolan-2-yl)methoxy]pyridin-2-amine
CID 103132570
1-[5-chloro-2-[(5-methyloxolan-2-yl)methoxy]phenyl]butan-2-amine
CID 103136586
2-methyl-5-[(2-methylphenoxy)methyl]oxolane
CID 103141002
2-[(5-fluoro-2-methylphenoxy)methyl]-5-methyloxolane
CID 103141088
2-[[4-[4-(cyclopropylmethoxy)-3-prop-2-enylphenyl]phenoxy]methyl]oxirane
CID 90250128
N-[[5-methyl-2-[(5-methyloxolan-2-yl)methoxy]phenyl]methyl]propan-2-amine
CID 103133215
(1S)-1-[4-fluoro-2-[(5-methyloxolan-2-yl)methoxy]phenyl]ethanamine
CID 103133258
3-bromo-4-[(5-methyloxolan-2-yl)methoxy]benzaldehyde
CID 103134506
(1R)-1-[3-fluoro-4-[(5-methyloxolan-2-yl)methoxy]phenyl]ethanamine
CID 103133470

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyloxolan-2-yl)methoxy]-3-prop-2-enylaniline?
The IUPAC name of 4-[(5-methyloxolan-2-yl)methoxy]-3-prop-2-enylaniline (CID 103132623) is 4-[(5-methyloxolan-2-yl)methoxy]-3-prop-2-enylaniline.
What is the SMILES notation for 4-[(5-methyloxolan-2-yl)methoxy]-3-prop-2-enylaniline?
The canonical SMILES for 4-[(5-methyloxolan-2-yl)methoxy]-3-prop-2-enylaniline is C=CCc1cc(N)ccc1OCC1CCC(C)O1.
What is the InChIKey of 4-[(5-methyloxolan-2-yl)methoxy]-3-prop-2-enylaniline?
The InChIKey is OQJKTABWOCRMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-4-12-9-13(16)6-8-15(12)17-10-14-7-5-11(2)18-14/h3,6,8-9,11,14H,1,4-5,7,10,16H2,2H3.
What are the key properties of 4-[(5-methyloxolan-2-yl)methoxy]-3-prop-2-enylaniline?
4-[(5-methyloxolan-2-yl)methoxy]-3-prop-2-enylaniline has a molecular weight of 247.34 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyloxolan-2-yl)methoxy]-3-prop-2-enylaniline is sourced from PubChem (CID 103132623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).