2-[[3-(1,3-benzothiazol-2-yl)propylamino]methyl]aniline

C17H19N3S — CID 83961889

IUPAC2-[[3-(1,3-benzothiazol-2-yl)propylamino]methyl]aniline
SMILESNc1ccccc1CNCCCc1nc2ccccc2s1
InChIInChI=1S/C17H19N3S/c18-14-7-2-1-6-13(14)12-19-11-5-10-17-20-15-8-3-4-9-16(15)21-17/h1-4,6-9,19H,5,10-12,18H2
InChIKeyMTUUONSFWXHNOO-UHFFFAOYSA-N
MW297.43 g/mol
LogP3.60
Rot. Bonds6

About 2-[[3-(1,3-benzothiazol-2-yl)propylamino]methyl]aniline

2-[[3-(1,3-benzothiazol-2-yl)propylamino]methyl]aniline (PubChem CID 83961889) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 2-[[3-(1,3-benzothiazol-2-yl)propylamino]methyl]aniline.

Molecular Properties

Compound Name2-[[3-(1,3-benzothiazol-2-yl)propylamino]methyl]aniline
PubChem CID83961889
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name2-[[3-(1,3-benzothiazol-2-yl)propylamino]methyl]aniline
SMILESNc1ccccc1CNCCCc1nc2ccccc2s1
InChIInChI=1S/C17H19N3S/c18-14-7-2-1-6-13(14)12-19-11-5-10-17-20-15-8-3-4-9-16(15)21-17/h1-4,6-9,19H,5,10-12,18H2
InChIKeyMTUUONSFWXHNOO-UHFFFAOYSA-N
XLogP3.60
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 83961875
2-(1,3-benzothiazol-2-ylmethyl)aniline
CID 62534023
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
3-(1,3-benzothiazol-2-yl)-N-(cyclohexylmethyl)propan-1-amine
CID 83961919
4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol
CID 83961861
N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
CID 28665156
2-(1,3-benzothiazol-2-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
CID 28515236
2-(1,3-benzothiazol-2-yl)-N-[(4-bromophenyl)methyl]ethanamine
CID 28656147
2-(4-iodobutyl)-1,3-benzothiazole
CID 148618103
2-(4-chlorobutyl)-1,3-benzothiazole
CID 28972434
N-(1,3-benzothiazol-2-ylmethyl)-7-methyloctan-1-amine
CID 103605002
N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxypropan-1-amine
CID 60672423

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzothiazol-2-yl)propylamino]methyl]aniline?
The IUPAC name of 2-[[3-(1,3-benzothiazol-2-yl)propylamino]methyl]aniline (CID 83961889) is 2-[[3-(1,3-benzothiazol-2-yl)propylamino]methyl]aniline.
What is the SMILES notation for 2-[[3-(1,3-benzothiazol-2-yl)propylamino]methyl]aniline?
The canonical SMILES for 2-[[3-(1,3-benzothiazol-2-yl)propylamino]methyl]aniline is Nc1ccccc1CNCCCc1nc2ccccc2s1.
What is the InChIKey of 2-[[3-(1,3-benzothiazol-2-yl)propylamino]methyl]aniline?
The InChIKey is MTUUONSFWXHNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c18-14-7-2-1-6-13(14)12-19-11-5-10-17-20-15-8-3-4-9-16(15)21-17/h1-4,6-9,19H,5,10-12,18H2.
What are the key properties of 2-[[3-(1,3-benzothiazol-2-yl)propylamino]methyl]aniline?
2-[[3-(1,3-benzothiazol-2-yl)propylamino]methyl]aniline has a molecular weight of 297.43 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzothiazol-2-yl)propylamino]methyl]aniline is sourced from PubChem (CID 83961889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).