3-bromo-N-[2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxyethyl]-N-methylpropan-1-amine

C20H21BrClNOS — CID 59065607

IUPAC3-bromo-N-[2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxyethyl]-N-methylpropan-1-amine
SMILESCN(CCCBr)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C20H21BrClNOS/c1-23(10-4-9-21)11-12-24-18-13-15-5-2-3-6-19(15)25-20-8-7-16(22)14-17(18)20/h2-3,5-8,13-14H,4,9-12H2,1H3
InChIKeyKNTAVJKBBGRTSX-UHFFFAOYSA-N
MW438.82 g/mol
LogP6.04
Rot. Bonds7

About 3-bromo-N-[2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxyethyl]-N-methylpropan-1-amine

3-bromo-N-[2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxyethyl]-N-methylpropan-1-amine (PubChem CID 59065607) has the molecular formula C20H21BrClNOS and a molecular weight of 438.82 g/mol. Its IUPAC name is 3-bromo-N-[2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxyethyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-bromo-N-[2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxyethyl]-N-methylpropan-1-amine
PubChem CID59065607
Molecular FormulaC20H21BrClNOS
Molecular Weight438.82 g/mol
Exact Mass437.02
IUPAC Name3-bromo-N-[2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxyethyl]-N-methylpropan-1-amine
SMILESCN(CCCBr)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C20H21BrClNOS/c1-23(10-4-9-21)11-12-24-18-13-15-5-2-3-6-19(15)25-20-8-7-16(22)14-17(18)20/h2-3,5-8,13-14H,4,9-12H2,1H3
InChIKeyKNTAVJKBBGRTSX-UHFFFAOYSA-N
XLogP6.04
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.82
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxyethyl]-N-methylpropan-1-amine?
The IUPAC name of 3-bromo-N-[2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxyethyl]-N-methylpropan-1-amine (CID 59065607) is 3-bromo-N-[2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxyethyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-bromo-N-[2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxyethyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-bromo-N-[2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxyethyl]-N-methylpropan-1-amine is CN(CCCBr)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 3-bromo-N-[2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxyethyl]-N-methylpropan-1-amine?
The InChIKey is KNTAVJKBBGRTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClNOS/c1-23(10-4-9-21)11-12-24-18-13-15-5-2-3-6-19(15)25-20-8-7-16(22)14-17(18)20/h2-3,5-8,13-14H,4,9-12H2,1H3.
What are the key properties of 3-bromo-N-[2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxyethyl]-N-methylpropan-1-amine?
3-bromo-N-[2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxyethyl]-N-methylpropan-1-amine has a molecular weight of 438.82 g/mol, XLogP of 6.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxyethyl]-N-methylpropan-1-amine is sourced from PubChem (CID 59065607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).