4-bromo-2-[(pyridin-2-ylamino)methyl]phenol

C12H11BrN2O — CID 951491

IUPAC4-bromo-2-[(pyridin-2-ylamino)methyl]phenol
SMILESOc1ccc(Br)cc1CNc1ccccn1
InChIInChI=1S/C12H11BrN2O/c13-10-4-5-11(16)9(7-10)8-15-12-3-1-2-6-14-12/h1-7,16H,8H2,(H,14,15)
InChIKeyIYNLDYVCGYLWAD-UHFFFAOYSA-N
MW279.14 g/mol
LogP3.16
Rot. Bonds3

About 4-bromo-2-[(pyridin-2-ylamino)methyl]phenol

4-bromo-2-[(pyridin-2-ylamino)methyl]phenol (PubChem CID 951491) has the molecular formula C12H11BrN2O and a molecular weight of 279.14 g/mol. Its IUPAC name is 4-bromo-2-[(pyridin-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(pyridin-2-ylamino)methyl]phenol
PubChem CID951491
Molecular FormulaC12H11BrN2O
Molecular Weight279.14 g/mol
Exact Mass278.01
IUPAC Name4-bromo-2-[(pyridin-2-ylamino)methyl]phenol
SMILESOc1ccc(Br)cc1CNc1ccccn1
InChIInChI=1S/C12H11BrN2O/c13-10-4-5-11(16)9(7-10)8-15-12-3-1-2-6-14-12/h1-7,16H,8H2,(H,14,15)
InChIKeyIYNLDYVCGYLWAD-UHFFFAOYSA-N
XLogP3.16
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 53.16
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(pyridin-2-ylamino)methyl]phenol?
The IUPAC name of 4-bromo-2-[(pyridin-2-ylamino)methyl]phenol (CID 951491) is 4-bromo-2-[(pyridin-2-ylamino)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(pyridin-2-ylamino)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(pyridin-2-ylamino)methyl]phenol is Oc1ccc(Br)cc1CNc1ccccn1.
What is the InChIKey of 4-bromo-2-[(pyridin-2-ylamino)methyl]phenol?
The InChIKey is IYNLDYVCGYLWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O/c13-10-4-5-11(16)9(7-10)8-15-12-3-1-2-6-14-12/h1-7,16H,8H2,(H,14,15).
What are the key properties of 4-bromo-2-[(pyridin-2-ylamino)methyl]phenol?
4-bromo-2-[(pyridin-2-ylamino)methyl]phenol has a molecular weight of 279.14 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(pyridin-2-ylamino)methyl]phenol is sourced from PubChem (CID 951491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).