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

C14H22N2O2 — CID 115205692

IUPACN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-N'-methylethane-1,2-diamine
SMILESCCNCCN(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H22N2O2/c1-3-15-7-8-16(2)12-5-6-13-14(11-12)18-10-4-9-17-13/h5-6,11,15H,3-4,7-10H2,1-2H3
InChIKeyQSKBHKTVRBEFJT-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.89
Rot. Bonds5

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

N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-N'-methylethane-1,2-diamine (PubChem CID 115205692) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-N'-methylethane-1,2-diamine
PubChem CID115205692
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC NameN'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-N'-methylethane-1,2-diamine
SMILESCCNCCN(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H22N2O2/c1-3-15-7-8-16(2)12-5-6-13-14(11-12)18-10-4-9-17-13/h5-6,11,15H,3-4,7-10H2,1-2H3
InChIKeyQSKBHKTVRBEFJT-UHFFFAOYSA-N
XLogP1.89
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,3-benzodioxol-5-yl)-N,N'-dimethylethane-1,2-diamine
CID 82492500
1-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropan-2-ol
CID 115136845
N-ethyl-N'-methyl-N'-(5,6,7,8-tetrahydronaphthalen-2-yl)ethane-1,2-diamine
CID 115205672
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N',2-dimethylbutane-1,4-diamine
CID 115203053
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethylpentan-1-amine
CID 65300764
N-[(1-aminocyclopropyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115256490
2-[1,3-benzodioxol-5-yl(methyl)amino]ethanol
CID 82112129
N-[[1-(aminomethyl)cyclopropyl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115243960
N-(3-bromopropyl)-N-methyl-1,3-benzodioxol-5-amine
CID 68690964
methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate
CID 115232740
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-ethyl-N-methylethane-1,2-diamine
CID 116950300

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-N'-methylethane-1,2-diamine?
The IUPAC name of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-N'-methylethane-1,2-diamine (CID 115205692) is N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-N'-methylethane-1,2-diamine is CCNCCN(C)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-N'-methylethane-1,2-diamine?
The InChIKey is QSKBHKTVRBEFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-3-15-7-8-16(2)12-5-6-13-14(11-12)18-10-4-9-17-13/h5-6,11,15H,3-4,7-10H2,1-2H3.
What are the key properties of N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-N'-methylethane-1,2-diamine?
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-N'-methylethane-1,2-diamine has a molecular weight of 250.34 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 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-ethyl-N'-methylethane-1,2-diamine is sourced from PubChem (CID 115205692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).