N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine

C17H18N2OS — CID 104630931

IUPACN-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H18N2OS/c1-2-18-11-13-7-9-14(10-8-13)20-12-17-19-15-5-3-4-6-16(15)21-17/h3-10,18H,2,11-12H2,1H3
InChIKeyFIJLLHWXKKSDLI-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.98
Rot. Bonds6

About N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine

N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine (PubChem CID 104630931) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine
PubChem CID104630931
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC NameN-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H18N2OS/c1-2-18-11-13-7-9-14(10-8-13)20-12-17-19-15-5-3-4-6-16(15)21-17/h3-10,18H,2,11-12H2,1H3
InChIKeyFIJLLHWXKKSDLI-UHFFFAOYSA-N
XLogP3.98
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,3-benzothiazol-2-ylmethoxy)phenyl] N-methylcarbamate
CID 22442661
[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]hydrazine
CID 139801727
2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole
CID 72705954
2-(1,3-benzothiazol-2-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 28656150
2-(1,3-benzothiazol-2-ylmethoxy)-N'-[2-(4-ethylphenoxy)acetyl]acetohydrazide
CID 9324359
1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630917
2-[[4-(6-methyl-2-pyridinyl)phenoxy]methyl]-1,3-benzothiazole
CID 139801734
N-[4-(1,3-benzothiazol-2-ylmethoxy)-2-ethylphenyl]acetamide
CID 18932135
2-[[4-(1,3-thiazol-4-yl)phenoxy]methyl]-1,3-benzothiazole
CID 139801893
dimethyl 5-(1,3-benzothiazol-2-ylmethoxy)benzene-1,3-dicarboxylate
CID 7643399
2-(1,3-benzothiazol-2-ylmethoxy)-N'-[2-(4-phenylmethoxyphenoxy)acetyl]acetohydrazide
CID 24538886
5-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 14301815

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine (CID 104630931) is N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine is CCNCc1ccc(OCc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine?
The InChIKey is FIJLLHWXKKSDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-2-18-11-13-7-9-14(10-8-13)20-12-17-19-15-5-3-4-6-16(15)21-17/h3-10,18H,2,11-12H2,1H3.
What are the key properties of N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine?
N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine has a molecular weight of 298.41 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 104630931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).