(1S)-N-[(4-bromothiophen-2-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine

C11H16BrNOS — CID 28973023

IUPAC(1S)-N-[(4-bromothiophen-2-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine
SMILESC[C@H](NCc1cc(Br)cs1)[C@@H]1CCCO1
InChIInChI=1S/C11H16BrNOS/c1-8(11-3-2-4-14-11)13-6-10-5-9(12)7-15-10/h5,7-8,11,13H,2-4,6H2,1H3/t8-,11-/m0/s1
InChIKeyCGDLPVHEMZFSMB-KWQFWETISA-N
MW290.23 g/mol
LogP3.17
Rot. Bonds4

About (1S)-N-[(4-bromothiophen-2-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine

(1S)-N-[(4-bromothiophen-2-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine (PubChem CID 28973023) has the molecular formula C11H16BrNOS and a molecular weight of 290.23 g/mol. Its IUPAC name is (1S)-N-[(4-bromothiophen-2-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine.

Molecular Properties

Compound Name(1S)-N-[(4-bromothiophen-2-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine
PubChem CID28973023
Molecular FormulaC11H16BrNOS
Molecular Weight290.23 g/mol
Exact Mass289.01
IUPAC Name(1S)-N-[(4-bromothiophen-2-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine
SMILESC[C@H](NCc1cc(Br)cs1)[C@@H]1CCCO1
InChIInChI=1S/C11H16BrNOS/c1-8(11-3-2-4-14-11)13-6-10-5-9(12)7-15-10/h5,7-8,11,13H,2-4,6H2,1H3/t8-,11-/m0/s1
InChIKeyCGDLPVHEMZFSMB-KWQFWETISA-N
XLogP3.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43432082
N-[(5-bromofuran-2-yl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43208465
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43435325
N-[(3,4-dichlorophenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43208415
(1R)-1-[(2R)-oxolan-2-yl]-N-[(2-propyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 99821207
(2S)-N-[(4-bromothiophen-2-yl)methyl]-3-methylbutan-2-amine
CID 28833486
4-[[1-(oxolan-2-yl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103238624
N-[(3-methylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43208430
N-[(4-tert-butylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 43111659
N-[(3-chloro-4-methylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 106816198
(1R)-1-[(2R)-oxolan-2-yl]-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 95177763
N-[(4-fluoro-3-methylphenyl)methyl]-1-(oxolan-2-yl)ethanamine
CID 55039910

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4-bromothiophen-2-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine?
The IUPAC name of (1S)-N-[(4-bromothiophen-2-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine (CID 28973023) is (1S)-N-[(4-bromothiophen-2-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine.
What is the SMILES notation for (1S)-N-[(4-bromothiophen-2-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine?
The canonical SMILES for (1S)-N-[(4-bromothiophen-2-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine is C[C@H](NCc1cc(Br)cs1)[C@@H]1CCCO1.
What is the InChIKey of (1S)-N-[(4-bromothiophen-2-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine?
The InChIKey is CGDLPVHEMZFSMB-KWQFWETISA-N. The full InChI is InChI=1S/C11H16BrNOS/c1-8(11-3-2-4-14-11)13-6-10-5-9(12)7-15-10/h5,7-8,11,13H,2-4,6H2,1H3/t8-,11-/m0/s1.
What are the key properties of (1S)-N-[(4-bromothiophen-2-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine?
(1S)-N-[(4-bromothiophen-2-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine has a molecular weight of 290.23 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(4-bromothiophen-2-yl)methyl]-1-[(2S)-oxolan-2-yl]ethanamine is sourced from PubChem (CID 28973023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).