N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)ethanamine

C13H20BrNOS — CID 114115104

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)ethanamine
SMILESCc1sc(CNC(C)C2CCOCC2)cc1Br
InChIInChI=1S/C13H20BrNOS/c1-9(11-3-5-16-6-4-11)15-8-12-7-13(14)10(2)17-12/h7,9,11,15H,3-6,8H2,1-2H3
InChIKeyZMQBIVULZQDDNF-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.72
Rot. Bonds4

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)ethanamine

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)ethanamine (PubChem CID 114115104) has the molecular formula C13H20BrNOS and a molecular weight of 318.28 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)ethanamine
PubChem CID114115104
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)ethanamine
SMILESCc1sc(CNC(C)C2CCOCC2)cc1Br
InChIInChI=1S/C13H20BrNOS/c1-9(11-3-5-16-6-4-11)15-8-12-7-13(14)10(2)17-12/h7,9,11,15H,3-6,8H2,1-2H3
InChIKeyZMQBIVULZQDDNF-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(oxan-4-yl)ethanamine
CID 113258289
2-[(4-bromo-5-methylthiophen-2-yl)methylamino]propan-1-ol
CID 102831611
2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 102837335
N-[(4-bromo-5-methylthiophen-2-yl)methyl]pentan-2-amine
CID 102830099
N-[(5-fluoro-2-methylphenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103944162
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103769043
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1,1-dimethoxypropan-2-amine
CID 102835924
2-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 102837149
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-1-(oxan-4-yl)ethanamine
CID 103769057
N-[(4-ethylphenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103769025
(1S)-N-[(3-bromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 97102481
4-[(4-bromo-5-methylthiophen-2-yl)methylamino]pentan-1-ol
CID 102836538

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)ethanamine?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)ethanamine (CID 114115104) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)ethanamine.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)ethanamine?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)ethanamine is Cc1sc(CNC(C)C2CCOCC2)cc1Br.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)ethanamine?
The InChIKey is ZMQBIVULZQDDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNOS/c1-9(11-3-5-16-6-4-11)15-8-12-7-13(14)10(2)17-12/h7,9,11,15H,3-6,8H2,1-2H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)ethanamine?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)ethanamine has a molecular weight of 318.28 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)ethanamine is sourced from PubChem (CID 114115104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).