2-[[(5-bromo-2-pyridinyl)amino]methyl]-4-chlorophenol

C12H10BrClN2O — CID 888841

IUPAC2-[[(5-bromo-2-pyridinyl)amino]methyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1CNc1ccc(Br)cn1
InChIInChI=1S/C12H10BrClN2O/c13-9-1-4-12(16-7-9)15-6-8-5-10(14)2-3-11(8)17/h1-5,7,17H,6H2,(H,15,16)
InChIKeyWAOOGNQIGSJRFC-UHFFFAOYSA-N
MW313.58 g/mol
LogP3.82
Rot. Bonds3

About 2-[[(5-bromo-2-pyridinyl)amino]methyl]-4-chlorophenol

2-[[(5-bromo-2-pyridinyl)amino]methyl]-4-chlorophenol (PubChem CID 888841) has the molecular formula C12H10BrClN2O and a molecular weight of 313.58 g/mol. Its IUPAC name is 2-[[(5-bromo-2-pyridinyl)amino]methyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[[(5-bromo-2-pyridinyl)amino]methyl]-4-chlorophenol
PubChem CID888841
Molecular FormulaC12H10BrClN2O
Molecular Weight313.58 g/mol
Exact Mass311.97
IUPAC Name2-[[(5-bromo-2-pyridinyl)amino]methyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1CNc1ccc(Br)cn1
InChIInChI=1S/C12H10BrClN2O/c13-9-1-4-12(16-7-9)15-6-8-5-10(14)2-3-11(8)17/h1-5,7,17H,6H2,(H,15,16)
InChIKeyWAOOGNQIGSJRFC-UHFFFAOYSA-N
XLogP3.82
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.58
LogP ≤ 53.82
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

2-{[(4-Methyl-2-pyridinyl)amino]methyl}phenol
CID 572802
1-(5-Bromo-2-pyridyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
CID 3002300
2,4-Dichloro-6-[(pyridin-2-ylamino)methyl]phenol
CID 889392
4-Bromo-2-(pyridin-2-ylaminomethyl)-phenol
CID 951491
5-bromo-N-[(2-methoxyphenyl)methyl]pyridin-2-amine
CID 975708
4-Chloro-2-[(pyridin-2-ylamino)methyl]phenol
CID 890711
2-(Pyridin-2-ylaminomethyl)-phenol
CID 950738
2-{1-[(5-Bromo-2-pyridinyl)amino]ethyl}-4-chlorophenol
CID 2947289
2-{[(3-Methylpyridin-2-yl)amino]methyl}phenol
CID 4167622
2,4-dichloro-6-{(E)-[(5-methylpyridin-2-yl)imino]methyl}phenol
CID 914307
2-(((5-Bromopyridin-2-yl)amino)methyl)phenol
CID 951194
4-Chloro-2-[[(6-chloro-3-pyridinyl)methylamino]methyl]phenol;hydrochloride
CID 56603520

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromo-2-pyridinyl)amino]methyl]-4-chlorophenol?
The IUPAC name of 2-[[(5-bromo-2-pyridinyl)amino]methyl]-4-chlorophenol (CID 888841) is 2-[[(5-bromo-2-pyridinyl)amino]methyl]-4-chlorophenol.
What is the SMILES notation for 2-[[(5-bromo-2-pyridinyl)amino]methyl]-4-chlorophenol?
The canonical SMILES for 2-[[(5-bromo-2-pyridinyl)amino]methyl]-4-chlorophenol is Oc1ccc(Cl)cc1CNc1ccc(Br)cn1.
What is the InChIKey of 2-[[(5-bromo-2-pyridinyl)amino]methyl]-4-chlorophenol?
The InChIKey is WAOOGNQIGSJRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O/c13-9-1-4-12(16-7-9)15-6-8-5-10(14)2-3-11(8)17/h1-5,7,17H,6H2,(H,15,16).
What are the key properties of 2-[[(5-bromo-2-pyridinyl)amino]methyl]-4-chlorophenol?
2-[[(5-bromo-2-pyridinyl)amino]methyl]-4-chlorophenol has a molecular weight of 313.58 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromo-2-pyridinyl)amino]methyl]-4-chlorophenol is sourced from PubChem (CID 888841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).