3-(1,3-benzothiazol-4-yloxymethyl)aniline

C14H12N2OS — CID 52949173

IUPAC3-(1,3-benzothiazol-4-yloxymethyl)aniline
SMILESNc1cccc(COc2cccc3scnc23)c1
InChIInChI=1S/C14H12N2OS/c15-11-4-1-3-10(7-11)8-17-12-5-2-6-13-14(12)16-9-18-13/h1-7,9H,8,15H2
InChIKeyQBTZTTJAXCMCRG-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.46
Rot. Bonds3

About 3-(1,3-benzothiazol-4-yloxymethyl)aniline

3-(1,3-benzothiazol-4-yloxymethyl)aniline (PubChem CID 52949173) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-4-yloxymethyl)aniline.

Molecular Properties

Compound Name3-(1,3-benzothiazol-4-yloxymethyl)aniline
PubChem CID52949173
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name3-(1,3-benzothiazol-4-yloxymethyl)aniline
SMILESNc1cccc(COc2cccc3scnc23)c1
InChIInChI=1S/C14H12N2OS/c15-11-4-1-3-10(7-11)8-17-12-5-2-6-13-14(12)16-9-18-13/h1-7,9H,8,15H2
InChIKeyQBTZTTJAXCMCRG-UHFFFAOYSA-N
XLogP3.46
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-iodophenoxy)methyl]aniline
CID 43479605
2-(1,3-benzothiazol-4-yloxy)propanedinitrile
CID 119083899
[4-[(3-aminophenyl)methoxy]-3-methoxyphenyl]methanol
CID 107742663
4-[(3-bromophenyl)methoxy]-3-methoxyaniline
CID 55036826
3-[(2-tert-butyl-5-methylphenoxy)methyl]aniline
CID 29012995
3-[[(3-aminophenyl)methoxy-dipropylsilyl]oxymethyl]aniline
CID 123861716
4-[(3-chlorophenyl)methoxy]-3-iodoaniline
CID 66095443
4-[(3-fluorophenyl)methoxy]-3-methylaniline
CID 22137933
4-bromo-3-[(3-fluorophenyl)methoxy]aniline
CID 103008828
[4-(1,3-benzothiazol-4-yl)phenyl]methanamine
CID 174795026
5-phenylmethoxynaphthalen-2-amine
CID 129054622
1,3-benzothiazol-4-ylmethanol
CID 84652179

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-4-yloxymethyl)aniline?
The IUPAC name of 3-(1,3-benzothiazol-4-yloxymethyl)aniline (CID 52949173) is 3-(1,3-benzothiazol-4-yloxymethyl)aniline.
What is the SMILES notation for 3-(1,3-benzothiazol-4-yloxymethyl)aniline?
The canonical SMILES for 3-(1,3-benzothiazol-4-yloxymethyl)aniline is Nc1cccc(COc2cccc3scnc23)c1.
What is the InChIKey of 3-(1,3-benzothiazol-4-yloxymethyl)aniline?
The InChIKey is QBTZTTJAXCMCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c15-11-4-1-3-10(7-11)8-17-12-5-2-6-13-14(12)16-9-18-13/h1-7,9H,8,15H2.
What are the key properties of 3-(1,3-benzothiazol-4-yloxymethyl)aniline?
3-(1,3-benzothiazol-4-yloxymethyl)aniline has a molecular weight of 256.33 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-4-yloxymethyl)aniline is sourced from PubChem (CID 52949173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).