(1S)-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-pyridin-4-ylethanamine

C12H12BrClN2S — CID 102836876

IUPAC(1S)-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-pyridin-4-ylethanamine
SMILESC[C@H](NCc1cc(Br)c(Cl)s1)c1ccncc1
InChIInChI=1S/C12H12BrClN2S/c1-8(9-2-4-15-5-3-9)16-7-10-6-11(13)12(14)17-10/h2-6,8,16H,7H2,1H3/t8-/m0/s1
InChIKeyXOUGTRUWWSCYHY-QMMMGPOBSA-N
MW331.67 g/mol
LogP4.41
Rot. Bonds4

About (1S)-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-pyridin-4-ylethanamine

(1S)-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-pyridin-4-ylethanamine (PubChem CID 102836876) has the molecular formula C12H12BrClN2S and a molecular weight of 331.67 g/mol. Its IUPAC name is (1S)-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-pyridin-4-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-pyridin-4-ylethanamine
PubChem CID102836876
Molecular FormulaC12H12BrClN2S
Molecular Weight331.67 g/mol
Exact Mass329.96
IUPAC Name(1S)-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-pyridin-4-ylethanamine
SMILESC[C@H](NCc1cc(Br)c(Cl)s1)c1ccncc1
InChIInChI=1S/C12H12BrClN2S/c1-8(9-2-4-15-5-3-9)16-7-10-6-11(13)12(14)17-10/h2-6,8,16H,7H2,1H3/t8-/m0/s1
InChIKeyXOUGTRUWWSCYHY-QMMMGPOBSA-N
XLogP4.41
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.67
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)ethanamine
CID 102832045
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]propan-2-amine
CID 102829960
(1R)-N-[(5-methylthiophen-2-yl)methyl]-1-pyridin-4-ylethanamine
CID 28644855
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 102835971
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-pyridin-4-ylmethanamine
CID 102831068
N-[(3-bromo-4-fluorophenyl)methyl]-1-pyridin-4-ylethanamine
CID 43181011
(1R)-N-[(3,5-dichlorophenyl)methyl]-1-pyridin-4-ylethanamine
CID 81406292
1-pyridin-4-yl-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 62758658
(1S)-N-[(4-bromo-3-methylphenyl)methyl]-1-pyridin-4-ylethanamine
CID 81406056
(1R)-N-[(5-phenylthiophen-2-yl)methyl]-1-pyridin-4-ylethanamine
CID 81395728
5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103258908
(1R)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-pyridin-3-ylethanamine
CID 102836873

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-pyridin-4-ylethanamine?
The IUPAC name of (1S)-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-pyridin-4-ylethanamine (CID 102836876) is (1S)-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-pyridin-4-ylethanamine.
What is the SMILES notation for (1S)-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-pyridin-4-ylethanamine?
The canonical SMILES for (1S)-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-pyridin-4-ylethanamine is C[C@H](NCc1cc(Br)c(Cl)s1)c1ccncc1.
What is the InChIKey of (1S)-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-pyridin-4-ylethanamine?
The InChIKey is XOUGTRUWWSCYHY-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12BrClN2S/c1-8(9-2-4-15-5-3-9)16-7-10-6-11(13)12(14)17-10/h2-6,8,16H,7H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-pyridin-4-ylethanamine?
(1S)-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-pyridin-4-ylethanamine has a molecular weight of 331.67 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-pyridin-4-ylethanamine is sourced from PubChem (CID 102836876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).