N-(1-benzothiophen-5-yl)-N',N'-dimethylpropane-1,3-diamine

C13H18N2S — CID 114525182

IUPACN-(1-benzothiophen-5-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1ccc2sccc2c1
InChIInChI=1S/C13H18N2S/c1-15(2)8-3-7-14-12-4-5-13-11(10-12)6-9-16-13/h4-6,9-10,14H,3,7-8H2,1-2H3
InChIKeyFFCSMDWOPFFEEC-UHFFFAOYSA-N
MW234.37 g/mol
LogP3.26
Rot. Bonds5

About N-(1-benzothiophen-5-yl)-N',N'-dimethylpropane-1,3-diamine

N-(1-benzothiophen-5-yl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 114525182) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is N-(1-benzothiophen-5-yl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(1-benzothiophen-5-yl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID114525182
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC NameN-(1-benzothiophen-5-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1ccc2sccc2c1
InChIInChI=1S/C13H18N2S/c1-15(2)8-3-7-14-12-4-5-13-11(10-12)6-9-16-13/h4-6,9-10,14H,3,7-8H2,1-2H3
InChIKeyFFCSMDWOPFFEEC-UHFFFAOYSA-N
XLogP3.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1-benzothiophen-5-yl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-(1-benzothiophen-5-yl)-N',N'-dimethylpropane-1,3-diamine (CID 114525182) is N-(1-benzothiophen-5-yl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(1-benzothiophen-5-yl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(1-benzothiophen-5-yl)-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1ccc2sccc2c1.
What is the InChIKey of N-(1-benzothiophen-5-yl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is FFCSMDWOPFFEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-15(2)8-3-7-14-12-4-5-13-11(10-12)6-9-16-13/h4-6,9-10,14H,3,7-8H2,1-2H3.
What are the key properties of N-(1-benzothiophen-5-yl)-N',N'-dimethylpropane-1,3-diamine?
N-(1-benzothiophen-5-yl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 234.37 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-5-yl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 114525182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).