3-bromo-4-methoxy-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline

C14H16BrN3O — CID 102613235

IUPAC3-bromo-4-methoxy-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline
SMILESCOc1ccc(NC(C)c2nccnc2C)cc1Br
InChIInChI=1S/C14H16BrN3O/c1-9-14(17-7-6-16-9)10(2)18-11-4-5-13(19-3)12(15)8-11/h4-8,10,18H,1-3H3
InChIKeyVQCBYDZIUHXLCQ-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.73
Rot. Bonds4

About 3-bromo-4-methoxy-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline

3-bromo-4-methoxy-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline (PubChem CID 102613235) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline
PubChem CID102613235
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name3-bromo-4-methoxy-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline
SMILESCOc1ccc(NC(C)c2nccnc2C)cc1Br
InChIInChI=1S/C14H16BrN3O/c1-9-14(17-7-6-16-9)10(2)18-11-4-5-13(19-3)12(15)8-11/h4-8,10,18H,1-3H3
InChIKeyVQCBYDZIUHXLCQ-UHFFFAOYSA-N
XLogP3.73
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline
CID 102613155
3-bromo-5-chloro-2-methoxy-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline
CID 102613331
N-(3-bromo-4-methoxyphenyl)-1-propan-2-ylimidazol-2-amine
CID 106573915
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3,5-dimethylaniline
CID 43763980
6-ethoxy-N-[1-(3-methylpyrazin-2-yl)ethyl]pyridin-3-amine
CID 102613263
N-[1-(3-methylpyrazin-2-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 102613167
4-[1-(3-bromo-4-methoxyanilino)ethyl]-3-fluorophenol
CID 107715209
2-[4-[1-(3-methylpyrazin-2-yl)ethylamino]phenoxy]acetonitrile
CID 102613239
N-(3-bromo-4-methoxyphenyl)-1H-imidazol-2-amine
CID 106573908
N-[1-(3-bromo-4-methoxyphenyl)ethyl]aniline
CID 43756086
N-(3-bromo-4-methoxyphenyl)-1-methylimidazol-2-amine
CID 106573944
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-chloro-4-fluoroaniline
CID 43772388

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline?
The IUPAC name of 3-bromo-4-methoxy-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline (CID 102613235) is 3-bromo-4-methoxy-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline.
What is the SMILES notation for 3-bromo-4-methoxy-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline?
The canonical SMILES for 3-bromo-4-methoxy-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline is COc1ccc(NC(C)c2nccnc2C)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline?
The InChIKey is VQCBYDZIUHXLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-9-14(17-7-6-16-9)10(2)18-11-4-5-13(19-3)12(15)8-11/h4-8,10,18H,1-3H3.
What are the key properties of 3-bromo-4-methoxy-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline?
3-bromo-4-methoxy-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline has a molecular weight of 322.21 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[1-(3-methylpyrazin-2-yl)ethyl]aniline is sourced from PubChem (CID 102613235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).