2-(5-bromothiophen-2-yl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine

C15H19BrN2OS — CID 106047161

IUPAC2-(5-bromothiophen-2-yl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine
SMILESCOc1c(C)cnc(CNCCc2ccc(Br)s2)c1C
InChIInChI=1S/C15H19BrN2OS/c1-10-8-18-13(11(2)15(10)19-3)9-17-7-6-12-4-5-14(16)20-12/h4-5,8,17H,6-7,9H2,1-3H3
InChIKeyCEMBYHUNZQBTPX-UHFFFAOYSA-N
MW355.30 g/mol
LogP3.86
Rot. Bonds6

About 2-(5-bromothiophen-2-yl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine

2-(5-bromothiophen-2-yl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine (PubChem CID 106047161) has the molecular formula C15H19BrN2OS and a molecular weight of 355.30 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine
PubChem CID106047161
Molecular FormulaC15H19BrN2OS
Molecular Weight355.30 g/mol
Exact Mass354.04
IUPAC Name2-(5-bromothiophen-2-yl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine
SMILESCOc1c(C)cnc(CNCCc2ccc(Br)s2)c1C
InChIInChI=1S/C15H19BrN2OS/c1-10-8-18-13(11(2)15(10)19-3)9-17-7-6-12-4-5-14(16)20-12/h4-5,8,17H,6-7,9H2,1-3H3
InChIKeyCEMBYHUNZQBTPX-UHFFFAOYSA-N
XLogP3.86
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 43826046
1-(4-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]methanamine
CID 28581727
3-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-1-amine
CID 65025177
3-ethoxy-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]propan-1-amine
CID 28584690
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 28568814
N'-cyclopropyl-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N'-methylethane-1,2-diamine
CID 62977612
2-(5-bromothiophen-2-yl)-N-[(2,3-dimethylphenyl)methyl]ethanamine
CID 106043701
4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]butanoic acid
CID 43473380
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-(6-methyl-3-pyridinyl)methanamine
CID 62996931
2-(5-bromothiophen-2-yl)-N-[(6-methoxy-2-pyridinyl)methyl]ethanamine
CID 103527080
2-(5-bromothiophen-2-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 106047099
4-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylbutan-1-amine
CID 66089924

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine?
The IUPAC name of 2-(5-bromothiophen-2-yl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine (CID 106047161) is 2-(5-bromothiophen-2-yl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine is COc1c(C)cnc(CNCCc2ccc(Br)s2)c1C.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine?
The InChIKey is CEMBYHUNZQBTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2OS/c1-10-8-18-13(11(2)15(10)19-3)9-17-7-6-12-4-5-14(16)20-12/h4-5,8,17H,6-7,9H2,1-3H3.
What are the key properties of 2-(5-bromothiophen-2-yl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine?
2-(5-bromothiophen-2-yl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine has a molecular weight of 355.30 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]ethanamine is sourced from PubChem (CID 106047161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).