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

C11H16N2O2 — CID 115226495

IUPACN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
SMILESCNCNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C11H16N2O2/c1-12-8-13-9-3-4-10-11(7-9)15-6-2-5-14-10/h3-4,7,12-13H,2,5-6,8H2,1H3
InChIKeyXNGUXGZMSFFUKT-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.44
Rot. Bonds3

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

N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine (PubChem CID 115226495) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine.

Molecular Properties

Compound NameN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
PubChem CID115226495
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC NameN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
SMILESCNCNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C11H16N2O2/c1-12-8-13-9-3-4-10-11(7-9)15-6-2-5-14-10/h3-4,7,12-13H,2,5-6,8H2,1H3
InChIKeyXNGUXGZMSFFUKT-UHFFFAOYSA-N
XLogP1.44
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115258197
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide
CID 62324572
N-(2-ethoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43387899
N-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43807581
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropane-1,2-diamine
CID 115131610
N-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43823690
N-[(1-methylpyrrol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 66399349
N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 107911339
N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43663156
N-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 102880645
N-butyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 15482224
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-2-(methylamino)propanamide
CID 62834660

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine?
The IUPAC name of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine (CID 115226495) is N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine.
What is the SMILES notation for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine?
The canonical SMILES for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine is CNCNc1ccc2c(c1)OCCCO2.
What is the InChIKey of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine?
The InChIKey is XNGUXGZMSFFUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-12-8-13-9-3-4-10-11(7-9)15-6-2-5-14-10/h3-4,7,12-13H,2,5-6,8H2,1H3.
What are the key properties of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine?
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine has a molecular weight of 208.26 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine is sourced from PubChem (CID 115226495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).