3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]propanamide

C10H12Br2N2O2 — CID 104586806

IUPAC3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]propanamide
SMILESNC(=O)CCNCc1cc(Br)cc(Br)c1O
InChIInChI=1S/C10H12Br2N2O2/c11-7-3-6(10(16)8(12)4-7)5-14-2-1-9(13)15/h3-4,14,16H,1-2,5H2,(H2,13,15)
InChIKeyPCCDKDASZWGDSB-UHFFFAOYSA-N
MW352.03 g/mol
LogP1.88
Rot. Bonds5

About 3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]propanamide

3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]propanamide (PubChem CID 104586806) has the molecular formula C10H12Br2N2O2 and a molecular weight of 352.03 g/mol. Its IUPAC name is 3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]propanamide.

Molecular Properties

Compound Name3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]propanamide
PubChem CID104586806
Molecular FormulaC10H12Br2N2O2
Molecular Weight352.03 g/mol
Exact Mass349.93
IUPAC Name3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]propanamide
SMILESNC(=O)CCNCc1cc(Br)cc(Br)c1O
InChIInChI=1S/C10H12Br2N2O2/c11-7-3-6(10(16)8(12)4-7)5-14-2-1-9(13)15/h3-4,14,16H,1-2,5H2,(H2,13,15)
InChIKeyPCCDKDASZWGDSB-UHFFFAOYSA-N
XLogP1.88
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.03
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]propanamide?
The IUPAC name of 3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]propanamide (CID 104586806) is 3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]propanamide.
What is the SMILES notation for 3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]propanamide?
The canonical SMILES for 3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]propanamide is NC(=O)CCNCc1cc(Br)cc(Br)c1O.
What is the InChIKey of 3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]propanamide?
The InChIKey is PCCDKDASZWGDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2N2O2/c11-7-3-6(10(16)8(12)4-7)5-14-2-1-9(13)15/h3-4,14,16H,1-2,5H2,(H2,13,15).
What are the key properties of 3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]propanamide?
3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]propanamide has a molecular weight of 352.03 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]propanamide is sourced from PubChem (CID 104586806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).