4-bromo-2-[1-(pyrrol-1-ylamino)propyl]phenol

C13H15BrN2O — CID 79090589

IUPAC4-bromo-2-[1-(pyrrol-1-ylamino)propyl]phenol
SMILESCCC(Nn1cccc1)c1cc(Br)ccc1O
InChIInChI=1S/C13H15BrN2O/c1-2-12(15-16-7-3-4-8-16)11-9-10(14)5-6-13(11)17/h3-9,12,15,17H,2H2,1H3
InChIKeyHMMYJUIDQDAEGK-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.65
Rot. Bonds4

About 4-bromo-2-[1-(pyrrol-1-ylamino)propyl]phenol

4-bromo-2-[1-(pyrrol-1-ylamino)propyl]phenol (PubChem CID 79090589) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 4-bromo-2-[1-(pyrrol-1-ylamino)propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-(pyrrol-1-ylamino)propyl]phenol
PubChem CID79090589
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name4-bromo-2-[1-(pyrrol-1-ylamino)propyl]phenol
SMILESCCC(Nn1cccc1)c1cc(Br)ccc1O
InChIInChI=1S/C13H15BrN2O/c1-2-12(15-16-7-3-4-8-16)11-9-10(14)5-6-13(11)17/h3-9,12,15,17H,2H2,1H3
InChIKeyHMMYJUIDQDAEGK-UHFFFAOYSA-N
XLogP3.65
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(pyrrol-1-ylamino)propyl]phenol?
The IUPAC name of 4-bromo-2-[1-(pyrrol-1-ylamino)propyl]phenol (CID 79090589) is 4-bromo-2-[1-(pyrrol-1-ylamino)propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-(pyrrol-1-ylamino)propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-(pyrrol-1-ylamino)propyl]phenol is CCC(Nn1cccc1)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-(pyrrol-1-ylamino)propyl]phenol?
The InChIKey is HMMYJUIDQDAEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-2-12(15-16-7-3-4-8-16)11-9-10(14)5-6-13(11)17/h3-9,12,15,17H,2H2,1H3.
What are the key properties of 4-bromo-2-[1-(pyrrol-1-ylamino)propyl]phenol?
4-bromo-2-[1-(pyrrol-1-ylamino)propyl]phenol has a molecular weight of 295.18 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(pyrrol-1-ylamino)propyl]phenol is sourced from PubChem (CID 79090589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).