N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpent-1-yn-3-amine

C15H18N2S — CID 114202107

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpent-1-yn-3-amine
SMILESC#CC(NC(C)c1nc2ccccc2s1)C(C)C
InChIInChI=1S/C15H18N2S/c1-5-12(10(2)3)16-11(4)15-17-13-8-6-7-9-14(13)18-15/h1,6-12,16H,2-4H3
InChIKeyLANMEUMOBRHKPN-UHFFFAOYSA-N
MW258.39 g/mol
LogP3.60
Rot. Bonds4

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpent-1-yn-3-amine

N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpent-1-yn-3-amine (PubChem CID 114202107) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpent-1-yn-3-amine.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpent-1-yn-3-amine
PubChem CID114202107
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpent-1-yn-3-amine
SMILESC#CC(NC(C)c1nc2ccccc2s1)C(C)C
InChIInChI=1S/C15H18N2S/c1-5-12(10(2)3)16-11(4)15-17-13-8-6-7-9-14(13)18-15/h1,6-12,16H,2-4H3
InChIKeyLANMEUMOBRHKPN-UHFFFAOYSA-N
XLogP3.60
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 53.60
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]but-3-yn-2-amine
CID 114414954
2-[1-(1,3-benzothiazol-2-yl)ethylamino]propanamide
CID 43545365
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-N-propylpropanamide
CID 43231791
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]acetamide
CID 94044935
(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-(2-chlorophenyl)ethanamine
CID 81374029
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 43181009
(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
(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-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61477091
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methoxypropan-2-amine
CID 43177919

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpent-1-yn-3-amine?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpent-1-yn-3-amine (CID 114202107) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpent-1-yn-3-amine.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpent-1-yn-3-amine?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpent-1-yn-3-amine is C#CC(NC(C)c1nc2ccccc2s1)C(C)C.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpent-1-yn-3-amine?
The InChIKey is LANMEUMOBRHKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-5-12(10(2)3)16-11(4)15-17-13-8-6-7-9-14(13)18-15/h1,6-12,16H,2-4H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpent-1-yn-3-amine?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpent-1-yn-3-amine has a molecular weight of 258.39 g/mol, XLogP of 3.60, 4 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]-4-methylpent-1-yn-3-amine is sourced from PubChem (CID 114202107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).