2-[4-(4-aminobutyl)-6-methyl-1,3-benzothiazol-2-yl]aniline

C18H21N3S — CID 56976684

IUPAC2-[4-(4-aminobutyl)-6-methyl-1,3-benzothiazol-2-yl]aniline
SMILESCc1cc(CCCCN)c2nc(-c3ccccc3N)sc2c1
InChIInChI=1S/C18H21N3S/c1-12-10-13(6-4-5-9-19)17-16(11-12)22-18(21-17)14-7-2-3-8-15(14)20/h2-3,7-8,10-11H,4-6,9,19-20H2,1H3
InChIKeyCTIXVGSOPQTJQG-UHFFFAOYSA-N
MW311.45 g/mol
LogP4.14
Rot. Bonds5

About 2-[4-(4-aminobutyl)-6-methyl-1,3-benzothiazol-2-yl]aniline

2-[4-(4-aminobutyl)-6-methyl-1,3-benzothiazol-2-yl]aniline (PubChem CID 56976684) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-[4-(4-aminobutyl)-6-methyl-1,3-benzothiazol-2-yl]aniline.

Molecular Properties

Compound Name2-[4-(4-aminobutyl)-6-methyl-1,3-benzothiazol-2-yl]aniline
PubChem CID56976684
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC Name2-[4-(4-aminobutyl)-6-methyl-1,3-benzothiazol-2-yl]aniline
SMILESCc1cc(CCCCN)c2nc(-c3ccccc3N)sc2c1
InChIInChI=1S/C18H21N3S/c1-12-10-13(6-4-5-9-19)17-16(11-12)22-18(21-17)14-7-2-3-8-15(14)20/h2-3,7-8,10-11H,4-6,9,19-20H2,1H3
InChIKeyCTIXVGSOPQTJQG-UHFFFAOYSA-N
XLogP4.14
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.14
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminobutyl)-6-methyl-1,3-benzothiazol-2-yl]aniline?
The IUPAC name of 2-[4-(4-aminobutyl)-6-methyl-1,3-benzothiazol-2-yl]aniline (CID 56976684) is 2-[4-(4-aminobutyl)-6-methyl-1,3-benzothiazol-2-yl]aniline.
What is the SMILES notation for 2-[4-(4-aminobutyl)-6-methyl-1,3-benzothiazol-2-yl]aniline?
The canonical SMILES for 2-[4-(4-aminobutyl)-6-methyl-1,3-benzothiazol-2-yl]aniline is Cc1cc(CCCCN)c2nc(-c3ccccc3N)sc2c1.
What is the InChIKey of 2-[4-(4-aminobutyl)-6-methyl-1,3-benzothiazol-2-yl]aniline?
The InChIKey is CTIXVGSOPQTJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S/c1-12-10-13(6-4-5-9-19)17-16(11-12)22-18(21-17)14-7-2-3-8-15(14)20/h2-3,7-8,10-11H,4-6,9,19-20H2,1H3.
What are the key properties of 2-[4-(4-aminobutyl)-6-methyl-1,3-benzothiazol-2-yl]aniline?
2-[4-(4-aminobutyl)-6-methyl-1,3-benzothiazol-2-yl]aniline has a molecular weight of 311.45 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminobutyl)-6-methyl-1,3-benzothiazol-2-yl]aniline is sourced from PubChem (CID 56976684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).