3-benzo[b][1]benzothiepin-5-yl-N,N-dimethylpropan-1-amine

C19H21NS — CID 1237806

IUPAC3-benzo[b][1]benzothiepin-5-yl-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1=Cc2ccccc2Sc2ccccc21
InChIInChI=1S/C19H21NS/c1-20(2)13-7-9-15-14-16-8-3-5-11-18(16)21-19-12-6-4-10-17(15)19/h3-6,8,10-12,14H,7,9,13H2,1-2H3
InChIKeyMSBKQPPUKGHYQP-UHFFFAOYSA-N
MW295.45 g/mol
LogP5.03
Rot. Bonds4

About 3-benzo[b][1]benzothiepin-5-yl-N,N-dimethylpropan-1-amine

3-benzo[b][1]benzothiepin-5-yl-N,N-dimethylpropan-1-amine (PubChem CID 1237806) has the molecular formula C19H21NS and a molecular weight of 295.45 g/mol. Its IUPAC name is 3-benzo[b][1]benzothiepin-5-yl-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-benzo[b][1]benzothiepin-5-yl-N,N-dimethylpropan-1-amine
PubChem CID1237806
Molecular FormulaC19H21NS
Molecular Weight295.45 g/mol
Exact Mass295.14
IUPAC Name3-benzo[b][1]benzothiepin-5-yl-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1=Cc2ccccc2Sc2ccccc21
InChIInChI=1S/C19H21NS/c1-20(2)13-7-9-15-14-16-8-3-5-11-18(16)21-19-12-6-4-10-17(15)19/h3-6,8,10-12,14H,7,9,13H2,1-2H3
InChIKeyMSBKQPPUKGHYQP-UHFFFAOYSA-N
XLogP5.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.45
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzo[b][1]benzothiepin-5-yl-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-benzo[b][1]benzothiepin-5-yl-N,N-dimethylpropan-1-amine (CID 1237806) is 3-benzo[b][1]benzothiepin-5-yl-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-benzo[b][1]benzothiepin-5-yl-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-benzo[b][1]benzothiepin-5-yl-N,N-dimethylpropan-1-amine is CN(C)CCCC1=Cc2ccccc2Sc2ccccc21.
What is the InChIKey of 3-benzo[b][1]benzothiepin-5-yl-N,N-dimethylpropan-1-amine?
The InChIKey is MSBKQPPUKGHYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NS/c1-20(2)13-7-9-15-14-16-8-3-5-11-18(16)21-19-12-6-4-10-17(15)19/h3-6,8,10-12,14H,7,9,13H2,1-2H3.
What are the key properties of 3-benzo[b][1]benzothiepin-5-yl-N,N-dimethylpropan-1-amine?
3-benzo[b][1]benzothiepin-5-yl-N,N-dimethylpropan-1-amine has a molecular weight of 295.45 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzo[b][1]benzothiepin-5-yl-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 1237806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).