N-[(5-methylthiophen-2-yl)methyl]-2-(2,4,6-tribromophenoxy)ethanamine

C14H14Br3NOS — CID 63506848

IUPACN-[(5-methylthiophen-2-yl)methyl]-2-(2,4,6-tribromophenoxy)ethanamine
SMILESCc1ccc(CNCCOc2c(Br)cc(Br)cc2Br)s1
InChIInChI=1S/C14H14Br3NOS/c1-9-2-3-11(20-9)8-18-4-5-19-14-12(16)6-10(15)7-13(14)17/h2-3,6-7,18H,4-5,8H2,1H3
InChIKeyHKHPVWHPBOQZDT-UHFFFAOYSA-N
MW484.05 g/mol
LogP5.51
Rot. Bonds6

About N-[(5-methylthiophen-2-yl)methyl]-2-(2,4,6-tribromophenoxy)ethanamine

N-[(5-methylthiophen-2-yl)methyl]-2-(2,4,6-tribromophenoxy)ethanamine (PubChem CID 63506848) has the molecular formula C14H14Br3NOS and a molecular weight of 484.05 g/mol. Its IUPAC name is N-[(5-methylthiophen-2-yl)methyl]-2-(2,4,6-tribromophenoxy)ethanamine.

Molecular Properties

Compound NameN-[(5-methylthiophen-2-yl)methyl]-2-(2,4,6-tribromophenoxy)ethanamine
PubChem CID63506848
Molecular FormulaC14H14Br3NOS
Molecular Weight484.05 g/mol
Exact Mass480.83
IUPAC NameN-[(5-methylthiophen-2-yl)methyl]-2-(2,4,6-tribromophenoxy)ethanamine
SMILESCc1ccc(CNCCOc2c(Br)cc(Br)cc2Br)s1
InChIInChI=1S/C14H14Br3NOS/c1-9-2-3-11(20-9)8-18-4-5-19-14-12(16)6-10(15)7-13(14)17/h2-3,6-7,18H,4-5,8H2,1H3
InChIKeyHKHPVWHPBOQZDT-UHFFFAOYSA-N
XLogP5.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.05
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-methoxyphenoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 104708530
2-(4-ethylphenoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62572739
N-[(5-methylthiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine
CID 82956655
2-(4-methylsulfanylphenoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 63648590
2-(4-ethyl-2-methoxyphenoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 107668644
2-[4-(2-methoxyethyl)phenoxy]-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62597904
N-[(5-methylthiophen-2-yl)methyl]-2-pentoxyethanamine
CID 62583214
N-[(5-methylthiophen-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 62056067
2-(4-butan-2-ylphenoxy)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 107668554
N-[(5-methylthiophen-2-yl)methyl]-2-quinolin-7-yloxyethanamine
CID 107315206
2,4-dibromo-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 43683008
N-[2-(2,4,6-tribromophenoxy)ethyl]hexan-1-amine
CID 63507010

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-2-(2,4,6-tribromophenoxy)ethanamine?
The IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-2-(2,4,6-tribromophenoxy)ethanamine (CID 63506848) is N-[(5-methylthiophen-2-yl)methyl]-2-(2,4,6-tribromophenoxy)ethanamine.
What is the SMILES notation for N-[(5-methylthiophen-2-yl)methyl]-2-(2,4,6-tribromophenoxy)ethanamine?
The canonical SMILES for N-[(5-methylthiophen-2-yl)methyl]-2-(2,4,6-tribromophenoxy)ethanamine is Cc1ccc(CNCCOc2c(Br)cc(Br)cc2Br)s1.
What is the InChIKey of N-[(5-methylthiophen-2-yl)methyl]-2-(2,4,6-tribromophenoxy)ethanamine?
The InChIKey is HKHPVWHPBOQZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br3NOS/c1-9-2-3-11(20-9)8-18-4-5-19-14-12(16)6-10(15)7-13(14)17/h2-3,6-7,18H,4-5,8H2,1H3.
What are the key properties of N-[(5-methylthiophen-2-yl)methyl]-2-(2,4,6-tribromophenoxy)ethanamine?
N-[(5-methylthiophen-2-yl)methyl]-2-(2,4,6-tribromophenoxy)ethanamine has a molecular weight of 484.05 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylthiophen-2-yl)methyl]-2-(2,4,6-tribromophenoxy)ethanamine is sourced from PubChem (CID 63506848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).