2-(1,3-benzothiazol-2-yl)-N-butylaniline

C17H18N2S — CID 83380537

IUPAC2-(1,3-benzothiazol-2-yl)-N-butylaniline
SMILESCCCCNc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C17H18N2S/c1-2-3-12-18-14-9-5-4-8-13(14)17-19-15-10-6-7-11-16(15)20-17/h4-11,18H,2-3,12H2,1H3
InChIKeyRKXWNUZOZKVFKU-UHFFFAOYSA-N
MW282.41 g/mol
LogP5.18
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-N-butylaniline

2-(1,3-benzothiazol-2-yl)-N-butylaniline (PubChem CID 83380537) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-N-butylaniline.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-N-butylaniline
PubChem CID83380537
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name2-(1,3-benzothiazol-2-yl)-N-butylaniline
SMILESCCCCNc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C17H18N2S/c1-2-3-12-18-14-9-5-4-8-13(14)17-19-15-10-6-7-11-16(15)20-17/h4-11,18H,2-3,12H2,1H3
InChIKeyRKXWNUZOZKVFKU-UHFFFAOYSA-N
XLogP5.18
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.41
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]aniline
CID 110826350
3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one
CID 162774158
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]butanamide
CID 739215
1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-butylthiourea
CID 135736724
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]propanamide
CID 953197
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-[butyl(methyl)sulfamoyl]benzamide
CID 4101217
2-(2,5-dimethylphenyl)-1,3-benzothiazole
CID 14365937
N-[2-(1,3-benzothiazol-2-yl)-4-chlorophenyl]butanamide
CID 918649
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]pentanamide
CID 135591872
(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]propanamide
CID 25125097
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-phenylbutanamide
CID 55757331
dizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate)
CID 139119825

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-butylaniline?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-N-butylaniline (CID 83380537) is 2-(1,3-benzothiazol-2-yl)-N-butylaniline.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-N-butylaniline?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-N-butylaniline is CCCCNc1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-N-butylaniline?
The InChIKey is RKXWNUZOZKVFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-2-3-12-18-14-9-5-4-8-13(14)17-19-15-10-6-7-11-16(15)20-17/h4-11,18H,2-3,12H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-N-butylaniline?
2-(1,3-benzothiazol-2-yl)-N-butylaniline has a molecular weight of 282.41 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-N-butylaniline is sourced from PubChem (CID 83380537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).