N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-methylpropane-1,3-diamine

C13H17ClN2S — CID 81493676

IUPACN'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-methylpropane-1,3-diamine
SMILESCN(CCCN)Cc1sc2ccccc2c1Cl
InChIInChI=1S/C13H17ClN2S/c1-16(8-4-7-15)9-12-13(14)10-5-2-3-6-11(10)17-12/h2-3,5-6H,4,7-9,15H2,1H3
InChIKeyNVADLHHDHRKKIW-UHFFFAOYSA-N
MW268.81 g/mol
LogP3.34
Rot. Bonds5

About N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-methylpropane-1,3-diamine

N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-methylpropane-1,3-diamine (PubChem CID 81493676) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-methylpropane-1,3-diamine
PubChem CID81493676
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC NameN'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-methylpropane-1,3-diamine
SMILESCN(CCCN)Cc1sc2ccccc2c1Cl
InChIInChI=1S/C13H17ClN2S/c1-16(8-4-7-15)9-12-13(14)10-5-2-3-6-11(10)17-12/h2-3,5-6H,4,7-9,15H2,1H3
InChIKeyNVADLHHDHRKKIW-UHFFFAOYSA-N
XLogP3.34
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-methylpropane-1,3-diamine (CID 81493676) is N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-methylpropane-1,3-diamine is CN(CCCN)Cc1sc2ccccc2c1Cl.
What is the InChIKey of N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-methylpropane-1,3-diamine?
The InChIKey is NVADLHHDHRKKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/c1-16(8-4-7-15)9-12-13(14)10-5-2-3-6-11(10)17-12/h2-3,5-6H,4,7-9,15H2,1H3.
What are the key properties of N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-methylpropane-1,3-diamine?
N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-methylpropane-1,3-diamine has a molecular weight of 268.81 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-chloro-1-benzothiophen-2-yl)methyl]-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 81493676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).