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

C14H22N2O2 — CID 116950300

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-ethyl-N-methylethane-1,2-diamine
SMILESCCNCC(NC)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H22N2O2/c1-3-16-10-12(15-2)11-5-6-13-14(9-11)18-8-4-7-17-13/h5-6,9,12,15-16H,3-4,7-8,10H2,1-2H3
InChIKeyGOELQDBSZJPLBO-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.72
Rot. Bonds5

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-ethyl-N-methylethane-1,2-diamine (PubChem CID 116950300) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-ethyl-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-ethyl-N-methylethane-1,2-diamine
PubChem CID116950300
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-ethyl-N-methylethane-1,2-diamine
SMILESCCNCC(NC)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H22N2O2/c1-3-16-10-12(15-2)11-5-6-13-14(9-11)18-8-4-7-17-13/h5-6,9,12,15-16H,3-4,7-8,10H2,1-2H3
InChIKeyGOELQDBSZJPLBO-UHFFFAOYSA-N
XLogP1.72
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279
2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 116952587
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,3,3-trimethylbutan-1-amine
CID 43482082
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
CID 65236261
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxy-N,3-dimethylbutan-1-amine
CID 103026386
2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 64653710
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 64813643
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 95445608
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyloctan-1-amine
CID 43483285
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylnonan-1-amine
CID 65447633
2-(cyclohexen-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 116661434
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-N-methylpropan-1-amine
CID 55115956

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-ethyl-N-methylethane-1,2-diamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-ethyl-N-methylethane-1,2-diamine (CID 116950300) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-ethyl-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-ethyl-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-ethyl-N-methylethane-1,2-diamine is CCNCC(NC)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-ethyl-N-methylethane-1,2-diamine?
The InChIKey is GOELQDBSZJPLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-3-16-10-12(15-2)11-5-6-13-14(9-11)18-8-4-7-17-13/h5-6,9,12,15-16H,3-4,7-8,10H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-ethyl-N-methylethane-1,2-diamine?
1-(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 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-ethyl-N-methylethane-1,2-diamine is sourced from PubChem (CID 116950300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).