2-(1,3-benzodioxol-5-ylmethyl)-1H-azepine

C14H13NO2 — CID 70636242

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1H-azepine
SMILESC1=CC=C(Cc2ccc3c(c2)OCO3)NC=C1
InChIInChI=1S/C14H13NO2/c1-2-4-12(15-7-3-1)8-11-5-6-13-14(9-11)17-10-16-13/h1-7,9,15H,8,10H2
InChIKeyJQOWRXNHMKUBTB-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.51
Rot. Bonds2

About 2-(1,3-benzodioxol-5-ylmethyl)-1H-azepine

2-(1,3-benzodioxol-5-ylmethyl)-1H-azepine (PubChem CID 70636242) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1H-azepine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1H-azepine
PubChem CID70636242
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1H-azepine
SMILESC1=CC=C(Cc2ccc3c(c2)OCO3)NC=C1
InChIInChI=1S/C14H13NO2/c1-2-4-12(15-7-3-1)8-11-5-6-13-14(9-11)17-10-16-13/h1-7,9,15H,8,10H2
InChIKeyJQOWRXNHMKUBTB-UHFFFAOYSA-N
XLogP2.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
1,3-benzodioxol-5-ylmethyl(trifluoro)boranuide
CID 138967378
5-[(3-fluoro-4-methylphenyl)methyl]-1,3-benzodioxole
CID 153168719
5-ethyl-1,3-benzodioxole;N-methylethanamine
CID 158103316
3-(1,3-benzodioxol-5-ylmethyl)pyridine
CID 173231937
5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole
CID 172870982
1,3-benzodioxol-5-ylmethyl(dimethyl)-λ3-iodane
CID 163882429
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
5-(2,2,2-trifluoroethyl)-1,3-benzodioxole
CID 116932124
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1H-azepine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1H-azepine (CID 70636242) is 2-(1,3-benzodioxol-5-ylmethyl)-1H-azepine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1H-azepine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1H-azepine is C1=CC=C(Cc2ccc3c(c2)OCO3)NC=C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1H-azepine?
The InChIKey is JQOWRXNHMKUBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-2-4-12(15-7-3-1)8-11-5-6-13-14(9-11)17-10-16-13/h1-7,9,15H,8,10H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1H-azepine?
2-(1,3-benzodioxol-5-ylmethyl)-1H-azepine has a molecular weight of 227.26 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1H-azepine is sourced from PubChem (CID 70636242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).