4-bromo-2-[1-[(1-methylpyrazol-3-yl)methylamino]propyl]phenol

C14H18BrN3O — CID 82882473

IUPAC4-bromo-2-[1-[(1-methylpyrazol-3-yl)methylamino]propyl]phenol
SMILESCCC(NCc1ccn(C)n1)c1cc(Br)ccc1O
InChIInChI=1S/C14H18BrN3O/c1-3-13(12-8-10(15)4-5-14(12)19)16-9-11-6-7-18(2)17-11/h4-8,13,16,19H,3,9H2,1-2H3
InChIKeyUFEKCMYCGLBZKY-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.13
Rot. Bonds5

About 4-bromo-2-[1-[(1-methylpyrazol-3-yl)methylamino]propyl]phenol

4-bromo-2-[1-[(1-methylpyrazol-3-yl)methylamino]propyl]phenol (PubChem CID 82882473) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 4-bromo-2-[1-[(1-methylpyrazol-3-yl)methylamino]propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-[(1-methylpyrazol-3-yl)methylamino]propyl]phenol
PubChem CID82882473
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name4-bromo-2-[1-[(1-methylpyrazol-3-yl)methylamino]propyl]phenol
SMILESCCC(NCc1ccn(C)n1)c1cc(Br)ccc1O
InChIInChI=1S/C14H18BrN3O/c1-3-13(12-8-10(15)4-5-14(12)19)16-9-11-6-7-18(2)17-11/h4-8,13,16,19H,3,9H2,1-2H3
InChIKeyUFEKCMYCGLBZKY-UHFFFAOYSA-N
XLogP3.13
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 81169879
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CID 43190151
4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
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4-fluoro-2-[1-[(1-methylpyrazol-3-yl)methylamino]ethyl]phenol
CID 82882474
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CID 54913214
4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol
CID 24705211
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CID 83109543
4-bromo-2-[1-[(3-fluorophenyl)methylamino]propyl]phenol
CID 43123237
1-(5-bromo-2-chlorophenyl)-N-ethyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 105025628
4-bromo-2-[1-[(3,3-difluoro-2-hydroxypropyl)amino]propyl]phenol
CID 104924965
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethanesulfonamide
CID 43551860

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-[(1-methylpyrazol-3-yl)methylamino]propyl]phenol?
The IUPAC name of 4-bromo-2-[1-[(1-methylpyrazol-3-yl)methylamino]propyl]phenol (CID 82882473) is 4-bromo-2-[1-[(1-methylpyrazol-3-yl)methylamino]propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-[(1-methylpyrazol-3-yl)methylamino]propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-[(1-methylpyrazol-3-yl)methylamino]propyl]phenol is CCC(NCc1ccn(C)n1)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-[(1-methylpyrazol-3-yl)methylamino]propyl]phenol?
The InChIKey is UFEKCMYCGLBZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-3-13(12-8-10(15)4-5-14(12)19)16-9-11-6-7-18(2)17-11/h4-8,13,16,19H,3,9H2,1-2H3.
What are the key properties of 4-bromo-2-[1-[(1-methylpyrazol-3-yl)methylamino]propyl]phenol?
4-bromo-2-[1-[(1-methylpyrazol-3-yl)methylamino]propyl]phenol has a molecular weight of 324.22 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-[(1-methylpyrazol-3-yl)methylamino]propyl]phenol is sourced from PubChem (CID 82882473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).