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

C16H25N3S — CID 61477091

IUPAC2-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCC(NC(CN(C)C)C(C)C)c1nc2ccccc2s1
InChIInChI=1S/C16H25N3S/c1-11(2)14(10-19(4)5)17-12(3)16-18-13-8-6-7-9-15(13)20-16/h6-9,11-12,14,17H,10H2,1-5H3
InChIKeyTUUFDABRPAELDP-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.53
Rot. Bonds6

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

2-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine (PubChem CID 61477091) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 2-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
PubChem CID61477091
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name2-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCC(NC(CN(C)C)C(C)C)c1nc2ccccc2s1
InChIInChI=1S/C16H25N3S/c1-11(2)14(10-19(4)5)17-12(3)16-18-13-8-6-7-9-15(13)20-16/h6-9,11-12,14,17H,10H2,1-5H3
InChIKeyTUUFDABRPAELDP-UHFFFAOYSA-N
XLogP3.53
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 43179013
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfanylpropan-2-amine
CID 115721848
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methoxypropan-2-amine
CID 43177919
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpent-1-yn-3-amine
CID 114202107
N-[1-(1,3-benzothiazol-2-yl)ethyl]but-3-yn-2-amine
CID 114414954
(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-thiophen-2-ylethanamine
CID 81398235
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 43181009
(1R)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 81405707
(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 81405873
2-[1-(1,3-benzothiazol-2-yl)ethylamino]propanamide
CID 43545365
(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-(2-chlorophenyl)ethanamine
CID 81374029
3-[1-(1,3-benzothiazol-2-yl)ethylamino]pentan-1-ol
CID 115723090

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
The IUPAC name of 2-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine (CID 61477091) is 2-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
The canonical SMILES for 2-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine is CC(NC(CN(C)C)C(C)C)c1nc2ccccc2s1.
What is the InChIKey of 2-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
The InChIKey is TUUFDABRPAELDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-11(2)14(10-19(4)5)17-12(3)16-18-13-8-6-7-9-15(13)20-16/h6-9,11-12,14,17H,10H2,1-5H3.
What are the key properties of 2-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
2-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine has a molecular weight of 291.46 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine is sourced from PubChem (CID 61477091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).