N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylazepan-4-amine

C15H21BrN2O2 — CID 65070164

IUPACN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylazepan-4-amine
SMILESCN1CCCC(Nc2cc3c(cc2Br)OCCO3)CC1
InChIInChI=1S/C15H21BrN2O2/c1-18-5-2-3-11(4-6-18)17-13-10-15-14(9-12(13)16)19-7-8-20-15/h9-11,17H,2-8H2,1H3
InChIKeyLKPDKTYSVALKLN-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.12
Rot. Bonds2

About N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylazepan-4-amine

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylazepan-4-amine (PubChem CID 65070164) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylazepan-4-amine.

Molecular Properties

Compound NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylazepan-4-amine
PubChem CID65070164
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylazepan-4-amine
SMILESCN1CCCC(Nc2cc3c(cc2Br)OCCO3)CC1
InChIInChI=1S/C15H21BrN2O2/c1-18-5-2-3-11(4-6-18)17-13-10-15-14(9-12(13)16)19-7-8-20-15/h9-11,17H,2-8H2,1H3
InChIKeyLKPDKTYSVALKLN-UHFFFAOYSA-N
XLogP3.12
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylazepan-4-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-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylazepan-4-amine?
The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylazepan-4-amine (CID 65070164) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylazepan-4-amine.
What is the SMILES notation for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylazepan-4-amine?
The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylazepan-4-amine is CN1CCCC(Nc2cc3c(cc2Br)OCCO3)CC1.
What is the InChIKey of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylazepan-4-amine?
The InChIKey is LKPDKTYSVALKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-18-5-2-3-11(4-6-18)17-13-10-15-14(9-12(13)16)19-7-8-20-15/h9-11,17H,2-8H2,1H3.
What are the key properties of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylazepan-4-amine?
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylazepan-4-amine has a molecular weight of 341.25 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylazepan-4-amine is sourced from PubChem (CID 65070164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).