N-[(8-chlorobenzo[b][1,4]benzothiazepin-6-yl)methyl]-N',N'-dimethylethane-1,2-diamine

C18H20ClN3S — CID 23045

IUPACN-[(8-chlorobenzo[b][1,4]benzothiazepin-6-yl)methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCC1=Nc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C18H20ClN3S/c1-22(2)10-9-20-12-16-14-11-13(19)7-8-17(14)23-18-6-4-3-5-15(18)21-16/h3-8,11,20H,9-10,12H2,1-2H3
InChIKeyLGFFMPBXQOPBMN-UHFFFAOYSA-N
MW345.90 g/mol
LogP4.08
Rot. Bonds5

About N-[(8-chlorobenzo[b][1,4]benzothiazepin-6-yl)methyl]-N',N'-dimethylethane-1,2-diamine

N-[(8-chlorobenzo[b][1,4]benzothiazepin-6-yl)methyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 23045) has the molecular formula C18H20ClN3S and a molecular weight of 345.90 g/mol. Its IUPAC name is N-[(8-chlorobenzo[b][1,4]benzothiazepin-6-yl)methyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(8-chlorobenzo[b][1,4]benzothiazepin-6-yl)methyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID23045
Molecular FormulaC18H20ClN3S
Molecular Weight345.90 g/mol
Exact Mass345.11
IUPAC NameN-[(8-chlorobenzo[b][1,4]benzothiazepin-6-yl)methyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCC1=Nc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C18H20ClN3S/c1-22(2)10-9-20-12-16-14-11-13(19)7-8-17(14)23-18-6-4-3-5-15(18)21-16/h3-8,11,20H,9-10,12H2,1-2H3
InChIKeyLGFFMPBXQOPBMN-UHFFFAOYSA-N
XLogP4.08
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.90
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(8-chlorobenzo[b][1,4]benzothiazepin-6-yl)methyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[(8-chlorobenzo[b][1,4]benzothiazepin-6-yl)methyl]-N',N'-dimethylethane-1,2-diamine (CID 23045) is N-[(8-chlorobenzo[b][1,4]benzothiazepin-6-yl)methyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[(8-chlorobenzo[b][1,4]benzothiazepin-6-yl)methyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[(8-chlorobenzo[b][1,4]benzothiazepin-6-yl)methyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNCC1=Nc2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of N-[(8-chlorobenzo[b][1,4]benzothiazepin-6-yl)methyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is LGFFMPBXQOPBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3S/c1-22(2)10-9-20-12-16-14-11-13(19)7-8-17(14)23-18-6-4-3-5-15(18)21-16/h3-8,11,20H,9-10,12H2,1-2H3.
What are the key properties of N-[(8-chlorobenzo[b][1,4]benzothiazepin-6-yl)methyl]-N',N'-dimethylethane-1,2-diamine?
N-[(8-chlorobenzo[b][1,4]benzothiazepin-6-yl)methyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 345.90 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-chlorobenzo[b][1,4]benzothiazepin-6-yl)methyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 23045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).