N-[(4-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine

C16H19BrN2S — CID 61331218

IUPACN-[(4-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)cc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C16H19BrN2S/c1-2-18-15(11-7-9-12(17)10-8-11)16-19-13-5-3-4-6-14(13)20-16/h7-10,15,18H,2-6H2,1H3
InChIKeyOUDKFFNAAZZFSH-UHFFFAOYSA-N
MW351.31 g/mol
LogP4.48
Rot. Bonds4

About N-[(4-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine

N-[(4-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine (PubChem CID 61331218) has the molecular formula C16H19BrN2S and a molecular weight of 351.31 g/mol. Its IUPAC name is N-[(4-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine
PubChem CID61331218
Molecular FormulaC16H19BrN2S
Molecular Weight351.31 g/mol
Exact Mass350.05
IUPAC NameN-[(4-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)cc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C16H19BrN2S/c1-2-18-15(11-7-9-12(17)10-8-11)16-19-13-5-3-4-6-14(13)20-16/h7-10,15,18H,2-6H2,1H3
InChIKeyOUDKFFNAAZZFSH-UHFFFAOYSA-N
XLogP4.48
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromophenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]ethanamine
CID 61332383
N-[(4-fluorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine
CID 61331219
N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine
CID 61331208
N-[(4-cyclopropylphenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]ethanamine
CID 79972579
N-[(4-fluoro-3-methylphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine
CID 62122591
N-[(3-chloro-4-methoxyphenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]ethanamine
CID 65027030
N-[(5-methylthiophen-2-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine
CID 61347366
N-[5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl-(5-methylthiophen-2-yl)methyl]ethanamine
CID 61347365
1-(4-bromo-3-methylphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
CID 66478811
N-[5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 61332193
N-[(3-bromothiophen-2-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-1-amine
CID 115380876
N-[phenyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 61334255

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine (CID 61331218) is N-[(4-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine is CCNC(c1ccc(Br)cc1)c1nc2c(s1)CCCC2.
What is the InChIKey of N-[(4-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine?
The InChIKey is OUDKFFNAAZZFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2S/c1-2-18-15(11-7-9-12(17)10-8-11)16-19-13-5-3-4-6-14(13)20-16/h7-10,15,18H,2-6H2,1H3.
What are the key properties of N-[(4-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine?
N-[(4-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine has a molecular weight of 351.31 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine is sourced from PubChem (CID 61331218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).