N-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine

C14H21N3S — CID 43179013

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCC(NCCCN(C)C)c1nc2ccccc2s1
InChIInChI=1S/C14H21N3S/c1-11(15-9-6-10-17(2)3)14-16-12-7-4-5-8-13(12)18-14/h4-5,7-8,11,15H,6,9-10H2,1-3H3
InChIKeyNYQPLBVMWXTRCK-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.90
Rot. Bonds6

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine

N-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 43179013) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID43179013
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCC(NCCCN(C)C)c1nc2ccccc2s1
InChIInChI=1S/C14H21N3S/c1-11(15-9-6-10-17(2)3)14-16-12-7-4-5-8-13(12)18-14/h4-5,7-8,11,15H,6,9-10H2,1-3H3
InChIKeyNYQPLBVMWXTRCK-UHFFFAOYSA-N
XLogP2.90
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.90
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

N-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-benzyl-N'-methylpropane-1,3-diamine
CID 113219610
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 62976259
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine
CID 113261728
1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 60672734
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43181788
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-N,N-dimethylacetamide
CID 43215005
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrazol-1-ylpropan-1-amine
CID 115708583
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 62041087
1-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]-N,N-dimethylcyclopentan-1-amine
CID 78914354
1-(1,3-benzothiazol-2-yl)-N-[2-(2-methylpropoxy)ethyl]ethanamine
CID 115713749
2-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61477091
1-(1,3-benzothiazol-2-yl)-N-(2-cyclopentylethyl)ethanamine
CID 54932145

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine (CID 43179013) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine is CC(NCCCN(C)C)c1nc2ccccc2s1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is NYQPLBVMWXTRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-11(15-9-6-10-17(2)3)14-16-12-7-4-5-8-13(12)18-14/h4-5,7-8,11,15H,6,9-10H2,1-3H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 263.41 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 43179013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).