N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]propan-2-amine

C18H21NO2 — CID 3067379

IUPACN-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]propan-2-amine
SMILESCC(C)NCCC1Oc2ccccc2Oc2ccccc21
InChIInChI=1S/C18H21NO2/c1-13(2)19-12-11-16-14-7-3-4-8-15(14)20-17-9-5-6-10-18(17)21-16/h3-10,13,16,19H,11-12H2,1-2H3
InChIKeySBBQOAAWPYKTIG-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.30
Rot. Bonds4

About N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]propan-2-amine

N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]propan-2-amine (PubChem CID 3067379) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]propan-2-amine
PubChem CID3067379
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC NameN-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]propan-2-amine
SMILESCC(C)NCCC1Oc2ccccc2Oc2ccccc21
InChIInChI=1S/C18H21NO2/c1-13(2)19-12-11-16-14-7-3-4-8-15(14)20-17-9-5-6-10-18(17)21-16/h3-10,13,16,19H,11-12H2,1-2H3
InChIKeySBBQOAAWPYKTIG-UHFFFAOYSA-N
XLogP4.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]propan-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]propan-2-amine?
The IUPAC name of N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]propan-2-amine (CID 3067379) is N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]propan-2-amine.
What is the SMILES notation for N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]propan-2-amine?
The canonical SMILES for N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]propan-2-amine is CC(C)NCCC1Oc2ccccc2Oc2ccccc21.
What is the InChIKey of N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]propan-2-amine?
The InChIKey is SBBQOAAWPYKTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-13(2)19-12-11-16-14-7-3-4-8-15(14)20-17-9-5-6-10-18(17)21-16/h3-10,13,16,19H,11-12H2,1-2H3.
What are the key properties of N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]propan-2-amine?
N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]propan-2-amine has a molecular weight of 283.37 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]propan-2-amine is sourced from PubChem (CID 3067379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).