(1S)-N-[1-(3-bromothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine

C13H15BrN2S — CID 81345327

IUPAC(1S)-N-[1-(3-bromothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine
SMILESCC(N[C@@H](C)c1cccnc1)c1sccc1Br
InChIInChI=1S/C13H15BrN2S/c1-9(11-4-3-6-15-8-11)16-10(2)13-12(14)5-7-17-13/h3-10,16H,1-2H3/t9-,10?/m0/s1
InChIKeyMVXRYRZWJUYWAK-RGURZIINSA-N
MW311.25 g/mol
LogP4.32
Rot. Bonds4

About (1S)-N-[1-(3-bromothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine

(1S)-N-[1-(3-bromothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine (PubChem CID 81345327) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is (1S)-N-[1-(3-bromothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[1-(3-bromothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine
PubChem CID81345327
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name(1S)-N-[1-(3-bromothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine
SMILESCC(N[C@@H](C)c1cccnc1)c1sccc1Br
InChIInChI=1S/C13H15BrN2S/c1-9(11-4-3-6-15-8-11)16-10(2)13-12(14)5-7-17-13/h3-10,16H,1-2H3/t9-,10?/m0/s1
InChIKeyMVXRYRZWJUYWAK-RGURZIINSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
CID 79690838
[(3-bromothiophen-2-yl)-pyridin-3-ylmethyl]hydrazine
CID 105196295
(1S)-1-phenyl-N-[(1S)-1-pyridin-3-ylethyl]ethanamine
CID 11413502
3-[1-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]phenol
CID 43791633
N-[1-(3-bromothiophen-2-yl)ethyl]-1-(4-methylphenyl)ethanamine
CID 54863047
1-(3-bromophenyl)-N-[(1R)-1-pyridin-3-ylethyl]ethanamine
CID 79139230
(1S)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine
CID 81391934
(1S)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1-pyridin-3-ylethanamine
CID 81344838
1-(3-bromo-4-fluorophenyl)-N-(1-pyridin-3-ylethyl)ethanamine
CID 43768152
(1S)-1-(2-bromophenyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine
CID 81383637
1-(3-bromothiophen-2-yl)-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]ethanamine
CID 114182320
N-[1-(3-bromothiophen-2-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 43787401

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[1-(3-bromothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine?
The IUPAC name of (1S)-N-[1-(3-bromothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine (CID 81345327) is (1S)-N-[1-(3-bromothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine.
What is the SMILES notation for (1S)-N-[1-(3-bromothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine?
The canonical SMILES for (1S)-N-[1-(3-bromothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine is CC(N[C@@H](C)c1cccnc1)c1sccc1Br.
What is the InChIKey of (1S)-N-[1-(3-bromothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine?
The InChIKey is MVXRYRZWJUYWAK-RGURZIINSA-N. The full InChI is InChI=1S/C13H15BrN2S/c1-9(11-4-3-6-15-8-11)16-10(2)13-12(14)5-7-17-13/h3-10,16H,1-2H3/t9-,10?/m0/s1.
What are the key properties of (1S)-N-[1-(3-bromothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine?
(1S)-N-[1-(3-bromothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine has a molecular weight of 311.25 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[1-(3-bromothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine is sourced from PubChem (CID 81345327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).