1-(3-bromo-4-methoxyphenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine

C17H23BrN2OS — CID 86843042

IUPAC1-(3-bromo-4-methoxyphenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine
SMILESCOc1ccc(C(C)NCc2csc(C(C)(C)C)n2)cc1Br
InChIInChI=1S/C17H23BrN2OS/c1-11(12-6-7-15(21-5)14(18)8-12)19-9-13-10-22-16(20-13)17(2,3)4/h6-8,10-11,19H,9H2,1-5H3
InChIKeyPOQLXDXVSGXUDA-UHFFFAOYSA-N
MW383.36 g/mol
LogP5.06
Rot. Bonds5

About 1-(3-bromo-4-methoxyphenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine

1-(3-bromo-4-methoxyphenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine (PubChem CID 86843042) has the molecular formula C17H23BrN2OS and a molecular weight of 383.36 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine
PubChem CID86843042
Molecular FormulaC17H23BrN2OS
Molecular Weight383.36 g/mol
Exact Mass382.07
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine
SMILESCOc1ccc(C(C)NCc2csc(C(C)(C)C)n2)cc1Br
InChIInChI=1S/C17H23BrN2OS/c1-11(12-6-7-15(21-5)14(18)8-12)19-9-13-10-22-16(20-13)17(2,3)4/h6-8,10-11,19H,9H2,1-5H3
InChIKeyPOQLXDXVSGXUDA-UHFFFAOYSA-N
XLogP5.06
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.36
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-bromo-4-methoxyphenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine with MolForge

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Related Compounds

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 115592159
(1S)-1-(3-bromophenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 104862921
(1S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylethanamine
CID 114985501
(1R)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine
CID 104862911
1-(3-bromo-4-methoxyphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 63280036
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
1-(3-bromo-4-methoxyphenyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]ethanamine
CID 63238584
6-[(1S)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 95582546
1-(3-bromo-4-methoxyphenyl)-N-(1,2-oxazol-5-ylmethyl)ethanamine
CID 113219579
1-(3-bromo-4-methoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60810883
4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol
CID 64912156
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 115591923

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine (CID 86843042) is 1-(3-bromo-4-methoxyphenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine is COc1ccc(C(C)NCc2csc(C(C)(C)C)n2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine?
The InChIKey is POQLXDXVSGXUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2OS/c1-11(12-6-7-15(21-5)14(18)8-12)19-9-13-10-22-16(20-13)17(2,3)4/h6-8,10-11,19H,9H2,1-5H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine?
1-(3-bromo-4-methoxyphenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine has a molecular weight of 383.36 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 86843042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).