2-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine

C13H18BrNO2 — CID 117483710

IUPAC2-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
SMILESCc1c(C(C)CN)cc(Br)c2c1OCCCO2
InChIInChI=1S/C13H18BrNO2/c1-8(7-15)10-6-11(14)13-12(9(10)2)16-4-3-5-17-13/h6,8H,3-5,7,15H2,1-2H3
InChIKeyVFBINPRTLIUKFE-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.98
Rot. Bonds2

About 2-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine

2-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine (PubChem CID 117483710) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine.

Molecular Properties

Compound Name2-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
PubChem CID117483710
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name2-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
SMILESCc1c(C(C)CN)cc(Br)c2c1OCCCO2
InChIInChI=1S/C13H18BrNO2/c1-8(7-15)10-6-11(14)13-12(9(10)2)16-4-3-5-17-13/h6,8H,3-5,7,15H2,1-2H3
InChIKeyVFBINPRTLIUKFE-UHFFFAOYSA-N
XLogP2.98
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine 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

2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117316293
3-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
CID 117483700
1-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117485010
8-(1-aminopropan-2-yl)-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117483072
2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117392870
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117356342
6-(1-aminopropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 117342165
1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-one
CID 117481672
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117432680
2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117468334
2-(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117483712
2-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117461064

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine?
The IUPAC name of 2-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine (CID 117483710) is 2-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine.
What is the SMILES notation for 2-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine?
The canonical SMILES for 2-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine is Cc1c(C(C)CN)cc(Br)c2c1OCCCO2.
What is the InChIKey of 2-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine?
The InChIKey is VFBINPRTLIUKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-8(7-15)10-6-11(14)13-12(9(10)2)16-4-3-5-17-13/h6,8H,3-5,7,15H2,1-2H3.
What are the key properties of 2-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine?
2-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine has a molecular weight of 300.20 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine is sourced from PubChem (CID 117483710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).