(1R)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-pyridin-3-ylethanamine

C13H15BrN2S — CID 102836873

IUPAC(1R)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
SMILESCc1sc(CN[C@H](C)c2cccnc2)cc1Br
InChIInChI=1S/C13H15BrN2S/c1-9(11-4-3-5-15-7-11)16-8-12-6-13(14)10(2)17-12/h3-7,9,16H,8H2,1-2H3/t9-/m1/s1
InChIKeyBNRKMTGLDOZZQG-SECBINFHSA-N
MW311.25 g/mol
LogP4.06
Rot. Bonds4

About (1R)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-pyridin-3-ylethanamine

(1R)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-pyridin-3-ylethanamine (PubChem CID 102836873) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is (1R)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-pyridin-3-ylethanamine.

Molecular Properties

Compound Name(1R)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
PubChem CID102836873
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name(1R)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
SMILESCc1sc(CN[C@H](C)c2cccnc2)cc1Br
InChIInChI=1S/C13H15BrN2S/c1-9(11-4-3-5-15-7-11)16-8-12-6-13(14)10(2)17-12/h3-7,9,16H,8H2,1-2H3/t9-/m1/s1
InChIKeyBNRKMTGLDOZZQG-SECBINFHSA-N
XLogP4.06
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 ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-bromophenyl)ethanamine
CID 102836741
(1S)-N-[(5-chlorothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 28655921
N-[(3,4-dibromophenyl)methyl]-1-pyridin-3-ylethanamine
CID 115692975
N-[(5-chlorothiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 43181722
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-pyridin-3-ylethanamine
CID 61207957
(1S)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 102836706
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 102836556
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3,4-dimethoxyphenyl)ethanamine
CID 102834807
(1R)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine
CID 78978073
4-[1-[(4-bromo-5-methylthiophen-2-yl)methylamino]ethyl]benzenesulfonamide
CID 102832081
5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophene-2-carbonitrile
CID 113250098
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-ethoxyphenyl)ethanamine
CID 102833535

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-pyridin-3-ylethanamine?
The IUPAC name of (1R)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-pyridin-3-ylethanamine (CID 102836873) is (1R)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-pyridin-3-ylethanamine.
What is the SMILES notation for (1R)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-pyridin-3-ylethanamine?
The canonical SMILES for (1R)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-pyridin-3-ylethanamine is Cc1sc(CN[C@H](C)c2cccnc2)cc1Br.
What is the InChIKey of (1R)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-pyridin-3-ylethanamine?
The InChIKey is BNRKMTGLDOZZQG-SECBINFHSA-N. The full InChI is InChI=1S/C13H15BrN2S/c1-9(11-4-3-5-15-7-11)16-8-12-6-13(14)10(2)17-12/h3-7,9,16H,8H2,1-2H3/t9-/m1/s1.
What are the key properties of (1R)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-pyridin-3-ylethanamine?
(1R)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-pyridin-3-ylethanamine has a molecular weight of 311.25 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-pyridin-3-ylethanamine is sourced from PubChem (CID 102836873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).