2-(1,3-benzodioxol-5-ylmethoxy)aniline

C14H13NO3 — CID 11791381

IUPAC2-(1,3-benzodioxol-5-ylmethoxy)aniline
SMILESNc1ccccc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H13NO3/c15-11-3-1-2-4-12(11)16-8-10-5-6-13-14(7-10)18-9-17-13/h1-7H,8-9,15H2
InChIKeySPCPICRDBQQYRN-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.58
Rot. Bonds3

About 2-(1,3-benzodioxol-5-ylmethoxy)aniline

2-(1,3-benzodioxol-5-ylmethoxy)aniline (PubChem CID 11791381) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethoxy)aniline.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethoxy)aniline
PubChem CID11791381
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name2-(1,3-benzodioxol-5-ylmethoxy)aniline
SMILESNc1ccccc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H13NO3/c15-11-3-1-2-4-12(11)16-8-10-5-6-13-14(7-10)18-9-17-13/h1-7H,8-9,15H2
InChIKeySPCPICRDBQQYRN-UHFFFAOYSA-N
XLogP2.58
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.58
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-ylmethoxy)benzenecarbothioamide
CID 28602236
1-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanamine
CID 43189048
(2S)-2-amino-2-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanol
CID 66515700
2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-4-fluoroaniline
CID 66111745
2-(1,3-benzodioxol-5-ylmethoxy)-4,6-difluoroaniline
CID 115507284
14-[[2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene
CID 11491620
4-(1,3-benzodioxol-5-ylmethoxy)pyridin-2-amine
CID 113368057
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]aniline
CID 61028059
4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dihydroinden-1-one
CID 24582197
7-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]heptanoic acid
CID 139921861
5-(1,3-benzodioxol-5-ylmethoxymethyl)-2-chloroaniline
CID 43349968

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)aniline?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)aniline (CID 11791381) is 2-(1,3-benzodioxol-5-ylmethoxy)aniline.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethoxy)aniline?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethoxy)aniline is Nc1ccccc1OCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethoxy)aniline?
The InChIKey is SPCPICRDBQQYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c15-11-3-1-2-4-12(11)16-8-10-5-6-13-14(7-10)18-9-17-13/h1-7H,8-9,15H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethoxy)aniline?
2-(1,3-benzodioxol-5-ylmethoxy)aniline has a molecular weight of 243.26 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethoxy)aniline is sourced from PubChem (CID 11791381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).