3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine

C19H23NS — CID 13310

IUPAC3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C19H23NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-10,12,17H,7,11,13-14H2,1-2H3
InChIKeyUTAPTDWKRLVUMP-UHFFFAOYSA-N
MW297.47 g/mol
LogP4.77
Rot. Bonds4

About 3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine

3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine (PubChem CID 13310) has the molecular formula C19H23NS and a molecular weight of 297.47 g/mol. Its IUPAC name is 3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine
PubChem CID13310
Molecular FormulaC19H23NS
Molecular Weight297.47 g/mol
Exact Mass297.16
IUPAC Name3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C19H23NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-10,12,17H,7,11,13-14H2,1-2H3
InChIKeyUTAPTDWKRLVUMP-UHFFFAOYSA-N
XLogP4.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine (CID 13310) is 3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine is CN(C)CCCC1c2ccccc2CSc2ccccc21.
What is the InChIKey of 3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine?
The InChIKey is UTAPTDWKRLVUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-10,12,17H,7,11,13-14H2,1-2H3.
What are the key properties of 3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine?
3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine has a molecular weight of 297.47 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 13310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).