4-(4-methoxy-1,3-benzothiazol-5-yl)butan-1-amine

C12H16N2OS — CID 96590526

IUPAC4-(4-methoxy-1,3-benzothiazol-5-yl)butan-1-amine
SMILESCOc1c(CCCCN)ccc2scnc12
InChIInChI=1S/C12H16N2OS/c1-15-12-9(4-2-3-7-13)5-6-10-11(12)14-8-16-10/h5-6,8H,2-4,7,13H2,1H3
InChIKeyPQRDCLPEOYFWJL-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.59
Rot. Bonds5

About 4-(4-methoxy-1,3-benzothiazol-5-yl)butan-1-amine

4-(4-methoxy-1,3-benzothiazol-5-yl)butan-1-amine (PubChem CID 96590526) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-(4-methoxy-1,3-benzothiazol-5-yl)butan-1-amine.

Molecular Properties

Compound Name4-(4-methoxy-1,3-benzothiazol-5-yl)butan-1-amine
PubChem CID96590526
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name4-(4-methoxy-1,3-benzothiazol-5-yl)butan-1-amine
SMILESCOc1c(CCCCN)ccc2scnc12
InChIInChI=1S/C12H16N2OS/c1-15-12-9(4-2-3-7-13)5-6-10-11(12)14-8-16-10/h5-6,8H,2-4,7,13H2,1H3
InChIKeyPQRDCLPEOYFWJL-UHFFFAOYSA-N
XLogP2.59
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminobutyl)-2-methoxyphenol
CID 117285526
4-(8-methoxyquinolin-4-yl)butan-1-amine
CID 10609508
4-(4-methoxy-1-methylindol-5-yl)butan-1-amine
CID 117336846
4-(2-ethyl-3,4-dimethoxyphenyl)butan-1-amine
CID 117347670
2-(4-methoxy-1H-benzimidazol-5-yl)ethanamine
CID 173196682
2-[6-(2-aminoethyl)-1,5-dimethoxynaphthalen-2-yl]ethanamine
CID 170886567
4-(8-ethoxyquinolin-5-yl)butan-1-amine
CID 117362958
4-(4-methoxy-1-benzothiophen-5-yl)butanoic acid
CID 117379292
4-(2-methoxy-3,5-dimethylphenyl)butan-1-amine
CID 82255348
5-(2-fluoro-4-methoxyphenyl)pentan-1-amine
CID 65305702
4-(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)butan-1-amine
CID 117374655
3-(7-methoxy-1H-indol-6-yl)propan-1-amine
CID 76846854

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-1,3-benzothiazol-5-yl)butan-1-amine?
The IUPAC name of 4-(4-methoxy-1,3-benzothiazol-5-yl)butan-1-amine (CID 96590526) is 4-(4-methoxy-1,3-benzothiazol-5-yl)butan-1-amine.
What is the SMILES notation for 4-(4-methoxy-1,3-benzothiazol-5-yl)butan-1-amine?
The canonical SMILES for 4-(4-methoxy-1,3-benzothiazol-5-yl)butan-1-amine is COc1c(CCCCN)ccc2scnc12.
What is the InChIKey of 4-(4-methoxy-1,3-benzothiazol-5-yl)butan-1-amine?
The InChIKey is PQRDCLPEOYFWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-15-12-9(4-2-3-7-13)5-6-10-11(12)14-8-16-10/h5-6,8H,2-4,7,13H2,1H3.
What are the key properties of 4-(4-methoxy-1,3-benzothiazol-5-yl)butan-1-amine?
4-(4-methoxy-1,3-benzothiazol-5-yl)butan-1-amine has a molecular weight of 236.34 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-1,3-benzothiazol-5-yl)butan-1-amine is sourced from PubChem (CID 96590526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).