4-bromo-2-[1-[(6-methoxy-3-pyridinyl)methylamino]propyl]phenol

C16H19BrN2O2 — CID 43097149

IUPAC4-bromo-2-[1-[(6-methoxy-3-pyridinyl)methylamino]propyl]phenol
SMILESCCC(NCc1ccc(OC)nc1)c1cc(Br)ccc1O
InChIInChI=1S/C16H19BrN2O2/c1-3-14(13-8-12(17)5-6-15(13)20)18-9-11-4-7-16(21-2)19-10-11/h4-8,10,14,18,20H,3,9H2,1-2H3
InChIKeyXDZPLGYWXKGFNT-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.80
Rot. Bonds6

About 4-bromo-2-[1-[(6-methoxy-3-pyridinyl)methylamino]propyl]phenol

4-bromo-2-[1-[(6-methoxy-3-pyridinyl)methylamino]propyl]phenol (PubChem CID 43097149) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 4-bromo-2-[1-[(6-methoxy-3-pyridinyl)methylamino]propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-[(6-methoxy-3-pyridinyl)methylamino]propyl]phenol
PubChem CID43097149
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name4-bromo-2-[1-[(6-methoxy-3-pyridinyl)methylamino]propyl]phenol
SMILESCCC(NCc1ccc(OC)nc1)c1cc(Br)ccc1O
InChIInChI=1S/C16H19BrN2O2/c1-3-14(13-8-12(17)5-6-15(13)20)18-9-11-4-7-16(21-2)19-10-11/h4-8,10,14,18,20H,3,9H2,1-2H3
InChIKeyXDZPLGYWXKGFNT-UHFFFAOYSA-N
XLogP3.80
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.80
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

1-(4-methoxyphenyl)-N-[(6-methoxy-3-pyridinyl)methyl]propan-1-amine
CID 43206327
4-bromo-2-[1-[(3-fluorophenyl)methylamino]propyl]phenol
CID 43123237
4-bromo-2-[1-(1,2-oxazol-3-ylmethylamino)propyl]phenol
CID 81169879
4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol
CID 43190151
4-bromo-2-[1-(furan-2-ylmethylamino)propyl]phenol
CID 16783553
N-[(6-methoxy-3-pyridinyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 43206362
1-(3-chlorophenyl)-N-[(6-methoxy-3-pyridinyl)methyl]propan-1-amine
CID 43206298
4-bromo-2-[1-[(1-methoxycyclobutyl)methylamino]propyl]phenol
CID 104925865
4-bromo-2-[1-[(1-methylpyrazol-3-yl)methylamino]propyl]phenol
CID 82882473
methyl 2-[(6-methoxy-3-pyridinyl)methylamino]butanoate
CID 113292334
4-bromo-2-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]phenol
CID 54913214
4-bromo-2-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propyl]phenol
CID 106391717

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-[(6-methoxy-3-pyridinyl)methylamino]propyl]phenol?
The IUPAC name of 4-bromo-2-[1-[(6-methoxy-3-pyridinyl)methylamino]propyl]phenol (CID 43097149) is 4-bromo-2-[1-[(6-methoxy-3-pyridinyl)methylamino]propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-[(6-methoxy-3-pyridinyl)methylamino]propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-[(6-methoxy-3-pyridinyl)methylamino]propyl]phenol is CCC(NCc1ccc(OC)nc1)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-[(6-methoxy-3-pyridinyl)methylamino]propyl]phenol?
The InChIKey is XDZPLGYWXKGFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-3-14(13-8-12(17)5-6-15(13)20)18-9-11-4-7-16(21-2)19-10-11/h4-8,10,14,18,20H,3,9H2,1-2H3.
What are the key properties of 4-bromo-2-[1-[(6-methoxy-3-pyridinyl)methylamino]propyl]phenol?
4-bromo-2-[1-[(6-methoxy-3-pyridinyl)methylamino]propyl]phenol has a molecular weight of 351.24 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-[(6-methoxy-3-pyridinyl)methylamino]propyl]phenol is sourced from PubChem (CID 43097149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).