N-[1-(1,3-benzothiazol-2-yl)ethyl]but-3-yn-2-amine

C13H14N2S — CID 114414954

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]but-3-yn-2-amine
SMILESC#CC(C)NC(C)c1nc2ccccc2s1
InChIInChI=1S/C13H14N2S/c1-4-9(2)14-10(3)13-15-11-7-5-6-8-12(11)16-13/h1,5-10,14H,2-3H3
InChIKeyWBDBBNLFHKFJCS-UHFFFAOYSA-N
MW230.34 g/mol
LogP2.97
Rot. Bonds3

About N-[1-(1,3-benzothiazol-2-yl)ethyl]but-3-yn-2-amine

N-[1-(1,3-benzothiazol-2-yl)ethyl]but-3-yn-2-amine (PubChem CID 114414954) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]but-3-yn-2-amine.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]but-3-yn-2-amine
PubChem CID114414954
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]but-3-yn-2-amine
SMILESC#CC(C)NC(C)c1nc2ccccc2s1
InChIInChI=1S/C13H14N2S/c1-4-9(2)14-10(3)13-15-11-7-5-6-8-12(11)16-13/h1,5-10,14H,2-3H3
InChIKeyWBDBBNLFHKFJCS-UHFFFAOYSA-N
XLogP2.97
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpent-1-yn-3-amine
CID 114202107
(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-(2-chlorophenyl)ethanamine
CID 81374029
(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-thiophen-2-ylethanamine
CID 81398235
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfanylpropan-2-amine
CID 115721848
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
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methoxypropan-2-amine
CID 43177919
2-[1-(1,3-benzothiazol-2-yl)ethylamino]propanamide
CID 43545365
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-thiophen-3-ylethanamine
CID 62841659
2-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61477091

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]but-3-yn-2-amine?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]but-3-yn-2-amine (CID 114414954) is N-[1-(1,3-benzothiazol-2-yl)ethyl]but-3-yn-2-amine.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]but-3-yn-2-amine?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]but-3-yn-2-amine is C#CC(C)NC(C)c1nc2ccccc2s1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]but-3-yn-2-amine?
The InChIKey is WBDBBNLFHKFJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c1-4-9(2)14-10(3)13-15-11-7-5-6-8-12(11)16-13/h1,5-10,14H,2-3H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]but-3-yn-2-amine?
N-[1-(1,3-benzothiazol-2-yl)ethyl]but-3-yn-2-amine has a molecular weight of 230.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]but-3-yn-2-amine is sourced from PubChem (CID 114414954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).