N-(2-chloropropyl)-N-methyl-2,1-benzothiazol-3-amine

C11H13ClN2S — CID 66353647

IUPACN-(2-chloropropyl)-N-methyl-2,1-benzothiazol-3-amine
SMILESCC(Cl)CN(C)c1snc2ccccc12
InChIInChI=1S/C11H13ClN2S/c1-8(12)7-14(2)11-9-5-3-4-6-10(9)13-15-11/h3-6,8H,7H2,1-2H3
InChIKeyKATJXOIBSYEVHV-UHFFFAOYSA-N
MW240.76 g/mol
LogP3.36
Rot. Bonds3

About N-(2-chloropropyl)-N-methyl-2,1-benzothiazol-3-amine

N-(2-chloropropyl)-N-methyl-2,1-benzothiazol-3-amine (PubChem CID 66353647) has the molecular formula C11H13ClN2S and a molecular weight of 240.76 g/mol. Its IUPAC name is N-(2-chloropropyl)-N-methyl-2,1-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(2-chloropropyl)-N-methyl-2,1-benzothiazol-3-amine
PubChem CID66353647
Molecular FormulaC11H13ClN2S
Molecular Weight240.76 g/mol
Exact Mass240.05
IUPAC NameN-(2-chloropropyl)-N-methyl-2,1-benzothiazol-3-amine
SMILESCC(Cl)CN(C)c1snc2ccccc12
InChIInChI=1S/C11H13ClN2S/c1-8(12)7-14(2)11-9-5-3-4-6-10(9)13-15-11/h3-6,8H,7H2,1-2H3
InChIKeyKATJXOIBSYEVHV-UHFFFAOYSA-N
XLogP3.36
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.76
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N-(2,1-benzothiazol-3-yl)-2-N-methylpropane-1,2-diamine
CID 104556666
2-[2,1-benzothiazol-3-yl(methyl)amino]acetic acid
CID 66355052
3-[[2,1-benzothiazol-3-yl(methyl)amino]methyl]cyclobutan-1-ol
CID 66355737
N-(2-chloroethyl)-N-pentan-3-yl-2,1-benzothiazol-3-amine
CID 66354069
methyl 4-[2,1-benzothiazol-3-yl(methyl)amino]butanoate
CID 66354680
4-[2,1-benzothiazol-3-yl(propan-2-yl)amino]butanoic acid
CID 66353793
N-methyl-N-(2-piperazin-1-ylethyl)-2,1-benzothiazol-3-amine
CID 66353414
N-(2,1-benzothiazol-3-yl)-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116653177
2-N-(2,1-benzothiazol-3-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 66355507
N-(2-chloropropyl)-N-methyl-1H-benzimidazol-2-amine
CID 63392162
2-chloro-N-methyl-N-(quinolin-4-ylmethyl)propan-1-amine
CID 79240214
3-[2,1-benzothiazol-3-yl(propan-2-yl)amino]propanimidamide
CID 66355709

Frequently Asked Questions

What is the IUPAC name of N-(2-chloropropyl)-N-methyl-2,1-benzothiazol-3-amine?
The IUPAC name of N-(2-chloropropyl)-N-methyl-2,1-benzothiazol-3-amine (CID 66353647) is N-(2-chloropropyl)-N-methyl-2,1-benzothiazol-3-amine.
What is the SMILES notation for N-(2-chloropropyl)-N-methyl-2,1-benzothiazol-3-amine?
The canonical SMILES for N-(2-chloropropyl)-N-methyl-2,1-benzothiazol-3-amine is CC(Cl)CN(C)c1snc2ccccc12.
What is the InChIKey of N-(2-chloropropyl)-N-methyl-2,1-benzothiazol-3-amine?
The InChIKey is KATJXOIBSYEVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2S/c1-8(12)7-14(2)11-9-5-3-4-6-10(9)13-15-11/h3-6,8H,7H2,1-2H3.
What are the key properties of N-(2-chloropropyl)-N-methyl-2,1-benzothiazol-3-amine?
N-(2-chloropropyl)-N-methyl-2,1-benzothiazol-3-amine has a molecular weight of 240.76 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloropropyl)-N-methyl-2,1-benzothiazol-3-amine is sourced from PubChem (CID 66353647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).