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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Related Compounds

5-(2,1-benzothiazol-3-ylamino)pentan-1-ol
CID 107302591
N'-(2,1-benzothiazol-3-yl)propane-1,3-diamine
CID 66356346
N-(3,3-dimethylbutyl)-2,1-benzothiazol-3-amine
CID 115613150
N-(2-chloroethyl)-2,1-benzothiazol-3-amine
CID 66354488
N-[3-(2,1-benzothiazol-3-ylamino)propyl]methanesulfonamide
CID 113232085
2-[3-(2,1-benzothiazol-3-ylamino)propoxy]ethanol
CID 113362580
N-(3-propoxypropyl)-2,1-benzothiazol-3-amine
CID 82943856
N'-methyl-N'-phenyl-N-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine
CID 65270963
N-(2-phenylsulfanylethyl)-2,1-benzothiazol-3-amine
CID 63373114
N-[3-(2-chloroethoxy)propyl]-2,1-benzothiazol-3-amine
CID 106306440
N-(3-pyrrolidin-1-ylpropyl)-2,1-benzothiazol-3-amine
CID 66355718
N-(4,5-dihydro-1,3-thiazol-2-yl)-N'-methyl-N'-phenylpropane-1,3-diamine
CID 29068124

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).