N-(2,1-benzothiazol-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine

C17H19N3S — CID 62815686

IUPACN-(2,1-benzothiazol-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine
SMILESCN(CCCNc1snc2ccccc12)c1ccccc1
InChIInChI=1S/C17H19N3S/c1-20(14-8-3-2-4-9-14)13-7-12-18-17-15-10-5-6-11-16(15)19-21-17/h2-6,8-11,18H,7,12-13H2,1H3
InChIKeyYJOOUPQOJKUUPG-UHFFFAOYSA-N
MW297.43 g/mol
LogP4.23
Rot. Bonds6

About N-(2,1-benzothiazol-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine

N-(2,1-benzothiazol-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine (PubChem CID 62815686) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is N-(2,1-benzothiazol-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(2,1-benzothiazol-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine
PubChem CID62815686
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC NameN-(2,1-benzothiazol-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine
SMILESCN(CCCNc1snc2ccccc12)c1ccccc1
InChIInChI=1S/C17H19N3S/c1-20(14-8-3-2-4-9-14)13-7-12-18-17-15-10-5-6-11-16(15)19-21-17/h2-6,8-11,18H,7,12-13H2,1H3
InChIKeyYJOOUPQOJKUUPG-UHFFFAOYSA-N
XLogP4.23
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 54.23
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-(2,1-benzothiazol-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine?
The IUPAC name of N-(2,1-benzothiazol-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine (CID 62815686) is N-(2,1-benzothiazol-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine.
What is the SMILES notation for N-(2,1-benzothiazol-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine?
The canonical SMILES for N-(2,1-benzothiazol-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine is CN(CCCNc1snc2ccccc12)c1ccccc1.
What is the InChIKey of N-(2,1-benzothiazol-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine?
The InChIKey is YJOOUPQOJKUUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c1-20(14-8-3-2-4-9-14)13-7-12-18-17-15-10-5-6-11-16(15)19-21-17/h2-6,8-11,18H,7,12-13H2,1H3.
What are the key properties of N-(2,1-benzothiazol-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine?
N-(2,1-benzothiazol-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine has a molecular weight of 297.43 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1-benzothiazol-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine is sourced from PubChem (CID 62815686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).