2,4-dibromo-6-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]phenol

C14H15Br2N3O — CID 75451920

IUPAC2,4-dibromo-6-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]phenol
SMILESCN(CCc1cnccn1)Cc1cc(Br)cc(Br)c1O
InChIInChI=1S/C14H15Br2N3O/c1-19(5-2-12-8-17-3-4-18-12)9-10-6-11(15)7-13(16)14(10)20/h3-4,6-8,20H,2,5,9H2,1H3
InChIKeyNTRHYWHWDPGKFT-UHFFFAOYSA-N
MW401.10 g/mol
LogP3.38
Rot. Bonds5

About 2,4-dibromo-6-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]phenol

2,4-dibromo-6-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]phenol (PubChem CID 75451920) has the molecular formula C14H15Br2N3O and a molecular weight of 401.10 g/mol. Its IUPAC name is 2,4-dibromo-6-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]phenol
PubChem CID75451920
Molecular FormulaC14H15Br2N3O
Molecular Weight401.10 g/mol
Exact Mass398.96
IUPAC Name2,4-dibromo-6-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]phenol
SMILESCN(CCc1cnccn1)Cc1cc(Br)cc(Br)c1O
InChIInChI=1S/C14H15Br2N3O/c1-19(5-2-12-8-17-3-4-18-12)9-10-6-11(15)7-13(16)14(10)20/h3-4,6-8,20H,2,5,9H2,1H3
InChIKeyNTRHYWHWDPGKFT-UHFFFAOYSA-N
XLogP3.38
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.10
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]phenol?
The IUPAC name of 2,4-dibromo-6-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]phenol (CID 75451920) is 2,4-dibromo-6-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]phenol is CN(CCc1cnccn1)Cc1cc(Br)cc(Br)c1O.
What is the InChIKey of 2,4-dibromo-6-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]phenol?
The InChIKey is NTRHYWHWDPGKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2N3O/c1-19(5-2-12-8-17-3-4-18-12)9-10-6-11(15)7-13(16)14(10)20/h3-4,6-8,20H,2,5,9H2,1H3.
What are the key properties of 2,4-dibromo-6-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]phenol?
2,4-dibromo-6-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]phenol has a molecular weight of 401.10 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[[methyl(2-pyrazin-2-ylethyl)amino]methyl]phenol is sourced from PubChem (CID 75451920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).