N-[[4-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine

C14H18BrN3OS — CID 63806437

IUPACN-[[4-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Br)cc1Sc1nccn1C
InChIInChI=1S/C14H18BrN3OS/c1-18-7-5-17-14(18)20-13-9-12(15)4-3-11(13)10-16-6-8-19-2/h3-5,7,9,16H,6,8,10H2,1-2H3
InChIKeyPEYSKUALUKXAHD-UHFFFAOYSA-N
MW356.29 g/mol
LogP3.07
Rot. Bonds7

About N-[[4-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine

N-[[4-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine (PubChem CID 63806437) has the molecular formula C14H18BrN3OS and a molecular weight of 356.29 g/mol. Its IUPAC name is N-[[4-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
PubChem CID63806437
Molecular FormulaC14H18BrN3OS
Molecular Weight356.29 g/mol
Exact Mass355.04
IUPAC NameN-[[4-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Br)cc1Sc1nccn1C
InChIInChI=1S/C14H18BrN3OS/c1-18-7-5-17-14(18)20-13-9-12(15)4-3-11(13)10-16-6-8-19-2/h3-5,7,9,16H,6,8,10H2,1-2H3
InChIKeyPEYSKUALUKXAHD-UHFFFAOYSA-N
XLogP3.07
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine
CID 114062031
N-[[4-bromo-2-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 63805089
N-[[4-bromo-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 106926816
N-[[4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 63806351
3-[5-bromo-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 107772227
N-[[1,3-dimethyl-5-(1-methylimidazol-2-yl)sulfanylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 63806969
N-[[5-bromo-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63058034
N'-[(2,4-dibromophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107938729
N-[1-[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethyl]propan-1-amine
CID 82976192
N-[[5-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methoxyethanamine
CID 113473381
2-methoxy-N-[[2-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]ethanamine
CID 63058179
N-[[4-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 63814516

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine (CID 63806437) is N-[[4-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(Br)cc1Sc1nccn1C.
What is the InChIKey of N-[[4-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine?
The InChIKey is PEYSKUALUKXAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3OS/c1-18-7-5-17-14(18)20-13-9-12(15)4-3-11(13)10-16-6-8-19-2/h3-5,7,9,16H,6,8,10H2,1-2H3.
What are the key properties of N-[[4-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine?
N-[[4-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine has a molecular weight of 356.29 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63806437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).