N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)propan-1-amine

C17H17BrN2S — CID 43768933

IUPACN-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)propan-1-amine
SMILESCCC(NCc1nc2ccccc2s1)c1cccc(Br)c1
InChIInChI=1S/C17H17BrN2S/c1-2-14(12-6-5-7-13(18)10-12)19-11-17-20-15-8-3-4-9-16(15)21-17/h3-10,14,19H,2,11H2,1H3
InChIKeyPZTHDXZVKWCVHL-UHFFFAOYSA-N
MW361.31 g/mol
LogP5.30
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)propan-1-amine

N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)propan-1-amine (PubChem CID 43768933) has the molecular formula C17H17BrN2S and a molecular weight of 361.31 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)propan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)propan-1-amine
PubChem CID43768933
Molecular FormulaC17H17BrN2S
Molecular Weight361.31 g/mol
Exact Mass360.03
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)propan-1-amine
SMILESCCC(NCc1nc2ccccc2s1)c1cccc(Br)c1
InChIInChI=1S/C17H17BrN2S/c1-2-14(12-6-5-7-13(18)10-12)19-11-17-20-15-8-3-4-9-16(15)21-17/h3-10,14,19H,2,11H2,1H3
InChIKeyPZTHDXZVKWCVHL-UHFFFAOYSA-N
XLogP5.30
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.31
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-1-(3-fluorophenyl)propan-1-amine
CID 114871093
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-chlorophenyl)propan-1-amine
CID 43078244
N-(1,3-benzothiazol-2-ylmethyl)-3-methylpentan-2-amine
CID 43204584
2-[3-bromo-2-(3-bromophenyl)propyl]-1,3-benzothiazole
CID 104632483
1-(3-bromophenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 61282183
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromothiophen-2-yl)ethanamine
CID 107167746
(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1,2-diphenylethanamine
CID 26629588
2-(1,3-benzothiazol-2-yl)-1-(3,5-dibromophenyl)-N-methylethanamine
CID 107976569
3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol
CID 43204573
N-(1,3-benzothiazol-2-ylmethyl)heptan-4-amine
CID 29275051
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 43226409
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 28665251

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)propan-1-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)propan-1-amine (CID 43768933) is N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)propan-1-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)propan-1-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)propan-1-amine is CCC(NCc1nc2ccccc2s1)c1cccc(Br)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)propan-1-amine?
The InChIKey is PZTHDXZVKWCVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2S/c1-2-14(12-6-5-7-13(18)10-12)19-11-17-20-15-8-3-4-9-16(15)21-17/h3-10,14,19H,2,11H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)propan-1-amine?
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)propan-1-amine has a molecular weight of 361.31 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)propan-1-amine is sourced from PubChem (CID 43768933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).