1-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine

C16H16N2OS — CID 104630920

IUPAC1-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
SMILESCC(N)c1cccc(OCc2nc3ccccc3s2)c1
InChIInChI=1S/C16H16N2OS/c1-11(17)12-5-4-6-13(9-12)19-10-16-18-14-7-2-3-8-15(14)20-16/h2-9,11H,10,17H2,1H3
InChIKeyYRQNEBRSTAHPRB-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.89
Rot. Bonds4

About 1-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine

1-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine (PubChem CID 104630920) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
PubChem CID104630920
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name1-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
SMILESCC(N)c1cccc(OCc2nc3ccccc3s2)c1
InChIInChI=1S/C16H16N2OS/c1-11(17)12-5-4-6-13(9-12)19-10-16-18-14-7-2-3-8-15(14)20-16/h2-9,11H,10,17H2,1H3
InChIKeyYRQNEBRSTAHPRB-UHFFFAOYSA-N
XLogP3.89
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630917
2-[(3-iodophenoxy)methyl]-1,3-benzothiazole
CID 113218110
2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole
CID 72705954
N-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetamide
CID 7698043
[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]hydrazine
CID 139801727
(1R)-1-[3-[(5-ethylthiophen-2-yl)methoxy]phenyl]ethanamine
CID 55190446
2-[[4-(6-methyl-2-pyridinyl)phenoxy]methyl]-1,3-benzothiazole
CID 139801734
2-[4-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]phenyl]propanoic acid
CID 18956577
1-[3-[(4-methoxyphenyl)methoxy]phenyl]ethanamine
CID 60879205
(1S)-1-[2-(1,3-benzothiazol-2-ylmethoxy)phenyl]propan-1-amine
CID 104630959
1,3-benzothiazol-2-ylmethyl 3-phenylmethoxybenzoate
CID 7240035
4-(1,3-benzothiazol-2-ylmethoxy)-2-chlorobenzenecarbothioamide
CID 102724262

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine?
The IUPAC name of 1-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine (CID 104630920) is 1-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine?
The canonical SMILES for 1-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine is CC(N)c1cccc(OCc2nc3ccccc3s2)c1.
What is the InChIKey of 1-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine?
The InChIKey is YRQNEBRSTAHPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-11(17)12-5-4-6-13(9-12)19-10-16-18-14-7-2-3-8-15(14)20-16/h2-9,11H,10,17H2,1H3.
What are the key properties of 1-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine?
1-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine has a molecular weight of 284.38 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine is sourced from PubChem (CID 104630920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).