N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-4-methylaniline

C17H19NO2 — CID 702332

IUPACN-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-4-methylaniline
SMILESCc1ccc(NCC2OCc3ccccc3CO2)cc1
InChIInChI=1S/C17H19NO2/c1-13-6-8-16(9-7-13)18-10-17-19-11-14-4-2-3-5-15(14)12-20-17/h2-9,17-18H,10-12H2,1H3
InChIKeyUYMZOENZYSVDIR-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.48
Rot. Bonds3

About N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-4-methylaniline

N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-4-methylaniline (PubChem CID 702332) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-4-methylaniline.

Molecular Properties

Compound NameN-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-4-methylaniline
PubChem CID702332
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC NameN-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-4-methylaniline
SMILESCc1ccc(NCC2OCc3ccccc3CO2)cc1
InChIInChI=1S/C17H19NO2/c1-13-6-8-16(9-7-13)18-10-17-19-11-14-4-2-3-5-15(14)12-20-17/h2-9,17-18H,10-12H2,1H3
InChIKeyUYMZOENZYSVDIR-UHFFFAOYSA-N
XLogP3.48
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-4-methylaniline?
The IUPAC name of N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-4-methylaniline (CID 702332) is N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-4-methylaniline.
What is the SMILES notation for N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-4-methylaniline?
The canonical SMILES for N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-4-methylaniline is Cc1ccc(NCC2OCc3ccccc3CO2)cc1.
What is the InChIKey of N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-4-methylaniline?
The InChIKey is UYMZOENZYSVDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-13-6-8-16(9-7-13)18-10-17-19-11-14-4-2-3-5-15(14)12-20-17/h2-9,17-18H,10-12H2,1H3.
What are the key properties of N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-4-methylaniline?
N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-4-methylaniline has a molecular weight of 269.34 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dihydro-2,4-benzodioxepin-3-ylmethyl)-4-methylaniline is sourced from PubChem (CID 702332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).