N'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-N'-methylmethanediamine

C13H20N2O2 — CID 115226187

IUPACN'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-N'-methylmethanediamine
SMILESCN(CN)CCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H20N2O2/c1-15(10-14)6-5-11-3-4-12-13(9-11)17-8-2-7-16-12/h3-4,9H,2,5-8,10,14H2,1H3
InChIKeyXKHRZMRBENAVRP-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.24
Rot. Bonds4

About N'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-N'-methylmethanediamine

N'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-N'-methylmethanediamine (PubChem CID 115226187) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is N'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-N'-methylmethanediamine.

Molecular Properties

Compound NameN'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-N'-methylmethanediamine
PubChem CID115226187
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC NameN'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-N'-methylmethanediamine
SMILESCN(CN)CCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H20N2O2/c1-15(10-14)6-5-11-3-4-12-13(9-11)17-8-2-7-16-12/h3-4,9H,2,5-8,10,14H2,1H3
InChIKeyXKHRZMRBENAVRP-UHFFFAOYSA-N
XLogP1.24
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylmethanediamine
CID 115226278
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylpropan-1-amine
CID 143221337
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine
CID 117043729
N'-[2-(2,3-dihydro-1H-inden-5-yl)ethyl]-N'-methylmethanediamine
CID 115226180
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]acetic acid
CID 82382573
N'-(1,3-benzodioxol-5-ylmethyl)-N'-methylmethanediamine
CID 115225852
2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine
CID 115258994
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-amine
CID 64664962
2-(3,4-dihydro-2H-chromen-6-yl)-N-(methoxymethyl)-N-methylethanamine
CID 115259053
3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid
CID 65063169
7-(4-chlorobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 54449265
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine
CID 115225690

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-N'-methylmethanediamine?
The IUPAC name of N'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-N'-methylmethanediamine (CID 115226187) is N'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-N'-methylmethanediamine.
What is the SMILES notation for N'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-N'-methylmethanediamine?
The canonical SMILES for N'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-N'-methylmethanediamine is CN(CN)CCc1ccc2c(c1)OCCCO2.
What is the InChIKey of N'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-N'-methylmethanediamine?
The InChIKey is XKHRZMRBENAVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-15(10-14)6-5-11-3-4-12-13(9-11)17-8-2-7-16-12/h3-4,9H,2,5-8,10,14H2,1H3.
What are the key properties of N'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-N'-methylmethanediamine?
N'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-N'-methylmethanediamine has a molecular weight of 236.31 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-N'-methylmethanediamine is sourced from PubChem (CID 115226187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).