N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine

C11H16N2O2 — CID 115225690

IUPACN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine
SMILESNCNCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C11H16N2O2/c12-8-13-7-9-2-3-10-11(6-9)15-5-1-4-14-10/h2-3,6,13H,1,4-5,7-8,12H2
InChIKeyKLNOLSNVNUBTRA-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.85
Rot. Bonds3

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

N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine (PubChem CID 115225690) 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-ylmethyl)methanediamine.

Molecular Properties

Compound NameN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine
PubChem CID115225690
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC NameN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine
SMILESNCNCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C11H16N2O2/c12-8-13-7-9-2-3-10-11(6-9)15-5-1-4-14-10/h2-3,6,13H,1,4-5,7-8,12H2
InChIKeyKLNOLSNVNUBTRA-UHFFFAOYSA-N
XLogP0.85
TPSA56.51 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 ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)acetaldehyde
CID 115222892
1-(4-bromophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870879
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(methoxymethyl)methanamine
CID 115258498
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
CID 58080614
1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870105
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylbutane-1,4-diamine
CID 115203172
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methanediamine
CID 115226007
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1,4-diamine
CID 60894893
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 115262976
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 54896960

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine?
The IUPAC name of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine (CID 115225690) is N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine.
What is the SMILES notation for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine?
The canonical SMILES for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine is NCNCc1ccc2c(c1)OCCCO2.
What is the InChIKey of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine?
The InChIKey is KLNOLSNVNUBTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c12-8-13-7-9-2-3-10-11(6-9)15-5-1-4-14-10/h2-3,6,13H,1,4-5,7-8,12H2.
What are the key properties of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine?
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine has a molecular weight of 208.26 g/mol, XLogP of 0.85, 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-ylmethyl)methanediamine is sourced from PubChem (CID 115225690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).