1-(1,3-benzothiazol-2-yl)-3-propoxypropan-2-amine

C13H18N2OS — CID 79818856

IUPAC1-(1,3-benzothiazol-2-yl)-3-propoxypropan-2-amine
SMILESCCCOCC(N)Cc1nc2ccccc2s1
InChIInChI=1S/C13H18N2OS/c1-2-7-16-9-10(14)8-13-15-11-5-3-4-6-12(11)17-13/h3-6,10H,2,7-9,14H2,1H3
InChIKeyOEUYHBWEGAETTM-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.59
Rot. Bonds6

About 1-(1,3-benzothiazol-2-yl)-3-propoxypropan-2-amine

1-(1,3-benzothiazol-2-yl)-3-propoxypropan-2-amine (PubChem CID 79818856) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-propoxypropan-2-amine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-propoxypropan-2-amine
PubChem CID79818856
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-propoxypropan-2-amine
SMILESCCCOCC(N)Cc1nc2ccccc2s1
InChIInChI=1S/C13H18N2OS/c1-2-7-16-9-10(14)8-13-15-11-5-3-4-6-12(11)17-13/h3-6,10H,2,7-9,14H2,1H3
InChIKeyOEUYHBWEGAETTM-UHFFFAOYSA-N
XLogP2.59
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
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

1-(1,3-benzothiazol-2-yl)-3-methoxypropan-2-amine
CID 63197747
1-(1,3-benzothiazol-2-yl)pentan-2-amine
CID 43118668
1-(1,3-benzothiazol-2-yl)-4-(2,2-difluoroethoxy)butan-2-amine
CID 103148841
1-(1,3-benzothiazol-2-yl)-3-(4-chlorophenoxy)propan-2-amine
CID 105169677
1-(1,3-benzothiazol-2-yl)-4-phenylbutan-2-amine
CID 43118679
[1-(1,3-benzothiazol-2-yl)-4-ethoxybutan-2-yl]hydrazine
CID 105325137
2-(2-chloropentyl)-1,3-benzothiazole
CID 63203228
1-(1,3-benzothiazol-2-yl)-3-(2-bromophenyl)propan-2-amine
CID 79819344
1-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)propan-2-amine
CID 79818773
1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-amine
CID 105016121
1-(1,3-benzothiazol-2-yl)-4-propoxybutan-2-one
CID 105118535
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-propoxypropan-2-amine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-propoxypropan-2-amine (CID 79818856) is 1-(1,3-benzothiazol-2-yl)-3-propoxypropan-2-amine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-propoxypropan-2-amine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-propoxypropan-2-amine is CCCOCC(N)Cc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-propoxypropan-2-amine?
The InChIKey is OEUYHBWEGAETTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-2-7-16-9-10(14)8-13-15-11-5-3-4-6-12(11)17-13/h3-6,10H,2,7-9,14H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-propoxypropan-2-amine?
1-(1,3-benzothiazol-2-yl)-3-propoxypropan-2-amine has a molecular weight of 250.37 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-propoxypropan-2-amine is sourced from PubChem (CID 79818856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).