4-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]aniline

C17H18BrNO2 — CID 43194557

IUPAC4-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]aniline
SMILESCC(Nc1ccc(Br)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H18BrNO2/c1-12(19-15-6-4-14(18)5-7-15)13-3-8-16-17(11-13)21-10-2-9-20-16/h3-8,11-12,19H,2,9-10H2,1H3
InChIKeyLVMPKLRBJZRCIV-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.78
Rot. Bonds3

About 4-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]aniline

4-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]aniline (PubChem CID 43194557) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 4-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]aniline
PubChem CID43194557
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name4-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]aniline
SMILESCC(Nc1ccc(Br)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H18BrNO2/c1-12(19-15-6-4-14(18)5-7-15)13-3-8-16-17(11-13)21-10-2-9-20-16/h3-8,11-12,19H,2,9-10H2,1H3
InChIKeyLVMPKLRBJZRCIV-UHFFFAOYSA-N
XLogP4.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]aniline 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

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-methylsulfanylaniline
CID 112815840
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-fluoroaniline
CID 43194260
5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline
CID 43729592
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]aniline
CID 43096444
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
CID 43194656
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline
CID 107582600
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-4-methylaniline
CID 63464566
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline
CID 43824171
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline
CID 43192277
4-bromo-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 6552812

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]aniline?
The IUPAC name of 4-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]aniline (CID 43194557) is 4-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]aniline.
What is the SMILES notation for 4-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]aniline?
The canonical SMILES for 4-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]aniline is CC(Nc1ccc(Br)cc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 4-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]aniline?
The InChIKey is LVMPKLRBJZRCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-12(19-15-6-4-14(18)5-7-15)13-3-8-16-17(11-13)21-10-2-9-20-16/h3-8,11-12,19H,2,9-10H2,1H3.
What are the key properties of 4-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]aniline?
4-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]aniline has a molecular weight of 348.24 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]aniline is sourced from PubChem (CID 43194557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).