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

C16H21BrN2S — CID 104862921

IUPAC(1S)-1-(3-bromophenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine
SMILESC[C@H](NCc1csc(C(C)(C)C)n1)c1cccc(Br)c1
InChIInChI=1S/C16H21BrN2S/c1-11(12-6-5-7-13(17)8-12)18-9-14-10-20-15(19-14)16(2,3)4/h5-8,10-11,18H,9H2,1-4H3/t11-/m0/s1
InChIKeyPHFWULZKJQGXGX-NSHDSACASA-N
MW353.33 g/mol
LogP5.05
Rot. Bonds4

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

(1S)-1-(3-bromophenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine (PubChem CID 104862921) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is (1S)-1-(3-bromophenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromophenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine
PubChem CID104862921
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC Name(1S)-1-(3-bromophenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine
SMILESC[C@H](NCc1csc(C(C)(C)C)n1)c1cccc(Br)c1
InChIInChI=1S/C16H21BrN2S/c1-11(12-6-5-7-13(17)8-12)18-9-14-10-20-15(19-14)16(2,3)4/h5-8,10-11,18H,9H2,1-4H3/t11-/m0/s1
InChIKeyPHFWULZKJQGXGX-NSHDSACASA-N
XLogP5.05
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.33
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylethanamine
CID 114985501
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 115592159
1-(3-bromo-4-methoxyphenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 86843042
1-(3-bromophenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]methanamine
CID 115597102
(1R)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine
CID 104862911
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 115591923
6-[(1S)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 95582546
1-(3-bromophenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 113246949
(1R)-1-(3-bromophenyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 82865696
(1R)-1-(3-bromophenyl)-N-[(5-bromo-2-pyridinyl)methyl]ethanamine
CID 81381332
(1S)-1-(3-bromophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 81380969
(1S)-1-(3-bromophenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 81381613

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromophenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(3-bromophenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine (CID 104862921) is (1S)-1-(3-bromophenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-bromophenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(3-bromophenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine is C[C@H](NCc1csc(C(C)(C)C)n1)c1cccc(Br)c1.
What is the InChIKey of (1S)-1-(3-bromophenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine?
The InChIKey is PHFWULZKJQGXGX-NSHDSACASA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-11(12-6-5-7-13(17)8-12)18-9-14-10-20-15(19-14)16(2,3)4/h5-8,10-11,18H,9H2,1-4H3/t11-/m0/s1.
What are the key properties of (1S)-1-(3-bromophenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine?
(1S)-1-(3-bromophenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine has a molecular weight of 353.33 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromophenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 104862921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).