N-[(1-aminocyclopropyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

C14H20N2O2 — CID 115256490

IUPACN-[(1-aminocyclopropyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCN(CC1(N)CC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H20N2O2/c1-16(10-14(15)5-6-14)11-3-4-12-13(9-11)18-8-2-7-17-12/h3-4,9H,2,5-8,10,15H2,1H3
InChIKeyGBWVSLXSBFHVKW-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.78
Rot. Bonds3

About N-[(1-aminocyclopropyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

N-[(1-aminocyclopropyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 115256490) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is N-[(1-aminocyclopropyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound NameN-[(1-aminocyclopropyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID115256490
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC NameN-[(1-aminocyclopropyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCN(CC1(N)CC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H20N2O2/c1-16(10-14(15)5-6-14)11-3-4-12-13(9-11)18-8-2-7-17-12/h3-4,9H,2,5-8,10,15H2,1H3
InChIKeyGBWVSLXSBFHVKW-UHFFFAOYSA-N
XLogP1.78
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
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

N-[[1-(aminomethyl)cyclopropyl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115243960
1-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropan-2-ol
CID 115136845
N-[(1-aminocyclopropyl)methyl]-N,3,4-trimethylaniline
CID 115256470
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N',2-dimethylbutane-1,4-diamine
CID 115203053
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-N'-methylethane-1,2-diamine
CID 115205692
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N,2-dimethylpropane-1,2-diamine
CID 115131746
N-[(1-aminocyclopentyl)methyl]-N,3,5-trimethylaniline
CID 62002100
4-[(N,4-dimethylanilino)methyl]oxan-4-amine
CID 115295457
2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylacetamide
CID 82496768
N-[(1-aminocyclopropyl)methyl]-N-methyl-4-phenylaniline
CID 115256508
1-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]cyclopropan-1-amine
CID 117371333
ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate
CID 115257264

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocyclopropyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of N-[(1-aminocyclopropyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 115256490) is N-[(1-aminocyclopropyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for N-[(1-aminocyclopropyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for N-[(1-aminocyclopropyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is CN(CC1(N)CC1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(1-aminocyclopropyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is GBWVSLXSBFHVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-16(10-14(15)5-6-14)11-3-4-12-13(9-11)18-8-2-7-17-12/h3-4,9H,2,5-8,10,15H2,1H3.
What are the key properties of N-[(1-aminocyclopropyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
N-[(1-aminocyclopropyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 248.33 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocyclopropyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 115256490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).