2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropane-1,2-diamine

C13H20N2O2 — CID 115131610

IUPAC2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropane-1,2-diamine
SMILESCC(C)(CN)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H20N2O2/c1-13(2,9-14)15-10-4-5-11-12(8-10)17-7-3-6-16-11/h4-5,8,15H,3,6-7,9,14H2,1-2H3
InChIKeyUGFWXNFFASXSMZ-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.00
Rot. Bonds3

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

2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropane-1,2-diamine (PubChem CID 115131610) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropane-1,2-diamine
PubChem CID115131610
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropane-1,2-diamine
SMILESCC(C)(CN)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H20N2O2/c1-13(2,9-14)15-10-4-5-11-12(8-10)17-7-3-6-16-11/h4-5,8,15H,3,6-7,9,14H2,1-2H3
InChIKeyUGFWXNFFASXSMZ-UHFFFAOYSA-N
XLogP2.00
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylbutane-1,2-diamine
CID 131863093
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115258197
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-(2-methylbutan-2-yl)acetamide
CID 60674268
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N,2-dimethylpropane-1,2-diamine
CID 115131746
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanamide;hydrochloride
CID 119669219
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide
CID 62324572
2-N-(3,4-dihydro-2H-chromen-6-yl)-1-N,2-dimethylpropane-1,2-diamine
CID 115132458
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
CID 115174105
N-(2-ethoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43387899

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropane-1,2-diamine?
The IUPAC name of 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropane-1,2-diamine (CID 115131610) is 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropane-1,2-diamine.
What is the SMILES notation for 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropane-1,2-diamine?
The canonical SMILES for 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropane-1,2-diamine is CC(C)(CN)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropane-1,2-diamine?
The InChIKey is UGFWXNFFASXSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-13(2,9-14)15-10-4-5-11-12(8-10)17-7-3-6-16-11/h4-5,8,15H,3,6-7,9,14H2,1-2H3.
What are the key properties of 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropane-1,2-diamine?
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropane-1,2-diamine has a molecular weight of 236.31 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropane-1,2-diamine is sourced from PubChem (CID 115131610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).