3-(1,3-benzodioxol-5-yloxymethyl)-2-methylaniline

C15H15NO3 — CID 43509360

IUPAC3-(1,3-benzodioxol-5-yloxymethyl)-2-methylaniline
SMILESCc1c(N)cccc1COc1ccc2c(c1)OCO2
InChIInChI=1S/C15H15NO3/c1-10-11(3-2-4-13(10)16)8-17-12-5-6-14-15(7-12)19-9-18-14/h2-7H,8-9,16H2,1H3
InChIKeyXTRCWDZPGSOJQV-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.88
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yloxymethyl)-2-methylaniline

3-(1,3-benzodioxol-5-yloxymethyl)-2-methylaniline (PubChem CID 43509360) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxymethyl)-2-methylaniline.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxymethyl)-2-methylaniline
PubChem CID43509360
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name3-(1,3-benzodioxol-5-yloxymethyl)-2-methylaniline
SMILESCc1c(N)cccc1COc1ccc2c(c1)OCO2
InChIInChI=1S/C15H15NO3/c1-10-11(3-2-4-13(10)16)8-17-12-5-6-14-15(7-12)19-9-18-14/h2-7H,8-9,16H2,1H3
InChIKeyXTRCWDZPGSOJQV-UHFFFAOYSA-N
XLogP2.88
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yloxymethyl)-4-chloroaniline
CID 79582670
3-[(3-chloro-4-fluorophenoxy)methyl]-2-methylaniline
CID 55220354
3-[2-(1,3-benzodioxol-5-yloxy)ethoxy]aniline
CID 39372047
3-(1,3-benzodioxol-5-yloxymethyl)-2-fluorobenzonitrile
CID 107115140
2-(1,3-benzodioxol-5-yloxymethyl)-4-nitroaniline
CID 62194475
1-(1,3-benzodioxol-5-yloxy)-2-methylpropan-2-amine
CID 28917569
1-(1,3-benzodioxol-5-yloxy)propan-2-amine
CID 21474843
5-(2-methylpropoxy)-1,3-benzodioxole
CID 59144833
3-(methoxymethyl)-2-methylaniline
CID 14801184
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-methylbutan-2-amine
CID 82080454
2-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]propan-1-amine
CID 105350223
[5-(1,3-benzodioxol-5-yloxymethyl)-2-pyridinyl]hydrazine
CID 55051241

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-2-methylaniline?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-2-methylaniline (CID 43509360) is 3-(1,3-benzodioxol-5-yloxymethyl)-2-methylaniline.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxymethyl)-2-methylaniline?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxymethyl)-2-methylaniline is Cc1c(N)cccc1COc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxymethyl)-2-methylaniline?
The InChIKey is XTRCWDZPGSOJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-10-11(3-2-4-13(10)16)8-17-12-5-6-14-15(7-12)19-9-18-14/h2-7H,8-9,16H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yloxymethyl)-2-methylaniline?
3-(1,3-benzodioxol-5-yloxymethyl)-2-methylaniline has a molecular weight of 257.29 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxymethyl)-2-methylaniline is sourced from PubChem (CID 43509360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).