(1S)-1-(4-bromophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine

C13H15BrN2S — CID 97319640

IUPAC(1S)-1-(4-bromophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine
SMILESCc1cnc(CN[C@@H](C)c2ccc(Br)cc2)s1
InChIInChI=1S/C13H15BrN2S/c1-9-7-16-13(17-9)8-15-10(2)11-3-5-12(14)6-4-11/h3-7,10,15H,8H2,1-2H3/t10-/m0/s1
InChIKeyKZRTZZPBSTZESE-JTQLQIEISA-N
MW311.25 g/mol
LogP4.06
Rot. Bonds4

About (1S)-1-(4-bromophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine

(1S)-1-(4-bromophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine (PubChem CID 97319640) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine
PubChem CID97319640
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name(1S)-1-(4-bromophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine
SMILESCc1cnc(CN[C@@H](C)c2ccc(Br)cc2)s1
InChIInChI=1S/C13H15BrN2S/c1-9-7-16-13(17-9)8-15-10(2)11-3-5-12(14)6-4-11/h3-7,10,15H,8H2,1-2H3/t10-/m0/s1
InChIKeyKZRTZZPBSTZESE-JTQLQIEISA-N
XLogP4.06
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(4-bromophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine (CID 97319640) is (1S)-1-(4-bromophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(4-bromophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(4-bromophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine is Cc1cnc(CN[C@@H](C)c2ccc(Br)cc2)s1.
What is the InChIKey of (1S)-1-(4-bromophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine?
The InChIKey is KZRTZZPBSTZESE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15BrN2S/c1-9-7-16-13(17-9)8-15-10(2)11-3-5-12(14)6-4-11/h3-7,10,15H,8H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-(4-bromophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine?
(1S)-1-(4-bromophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine has a molecular weight of 311.25 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine is sourced from PubChem (CID 97319640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).