N-[[2-(3-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine

C16H20BrFN2S — CID 114368711

IUPACN-[[2-(3-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(-c2cc(F)cc(Br)c2)nc1CC(C)C
InChIInChI=1S/C16H20BrFN2S/c1-4-19-9-15-14(5-10(2)3)20-16(21-15)11-6-12(17)8-13(18)7-11/h6-8,10,19H,4-5,9H2,1-3H3
InChIKeyMJPPWTJPHMKBGE-UHFFFAOYSA-N
MW371.32 g/mol
LogP5.02
Rot. Bonds6

About N-[[2-(3-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine

N-[[2-(3-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine (PubChem CID 114368711) has the molecular formula C16H20BrFN2S and a molecular weight of 371.32 g/mol. Its IUPAC name is N-[[2-(3-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(3-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine
PubChem CID114368711
Molecular FormulaC16H20BrFN2S
Molecular Weight371.32 g/mol
Exact Mass370.05
IUPAC NameN-[[2-(3-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1sc(-c2cc(F)cc(Br)c2)nc1CC(C)C
InChIInChI=1S/C16H20BrFN2S/c1-4-19-9-15-14(5-10(2)3)20-16(21-15)11-6-12(17)8-13(18)7-11/h6-8,10,19H,4-5,9H2,1-3H3
InChIKeyMJPPWTJPHMKBGE-UHFFFAOYSA-N
XLogP5.02
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.32
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114368371
N-[[2-(3-bromo-5-fluorophenyl)-4-propyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 114363835
N-[[2-(3-bromo-5-fluorophenyl)-4-cyclopropyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 114367216
N-[[2-(3-bromo-5-fluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 104841562
N-[[2-(3-bromo-5-fluorophenyl)-4-(methoxymethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114366403
N-[[2-(2,4-difluorophenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114368646
N-[[2-(2-fluoro-5-methylphenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 107932057
N-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 66424484
N-[[2-(3,5-difluorophenyl)-4-propyl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114363996
N-[[2-(4-methylphenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114368957
N-[[2-ethyl-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 114368564
N-[[4-(2-methylpropyl)-2-propyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 114368491

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(3-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine (CID 114368711) is N-[[2-(3-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(3-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(3-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine is CCNCc1sc(-c2cc(F)cc(Br)c2)nc1CC(C)C.
What is the InChIKey of N-[[2-(3-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The InChIKey is MJPPWTJPHMKBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN2S/c1-4-19-9-15-14(5-10(2)3)20-16(21-15)11-6-12(17)8-13(18)7-11/h6-8,10,19H,4-5,9H2,1-3H3.
What are the key properties of N-[[2-(3-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine?
N-[[2-(3-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine has a molecular weight of 371.32 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromo-5-fluorophenyl)-4-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 114368711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).