3-[[(2-chloro-5-methyl-3-pyridinyl)amino]methyl]phenol

C13H13ClN2O — CID 114050770

IUPAC3-[[(2-chloro-5-methyl-3-pyridinyl)amino]methyl]phenol
SMILESCc1cnc(Cl)c(NCc2cccc(O)c2)c1
InChIInChI=1S/C13H13ClN2O/c1-9-5-12(13(14)16-7-9)15-8-10-3-2-4-11(17)6-10/h2-7,15,17H,8H2,1H3
InChIKeyPTZXAKHEFLGMTH-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.36
Rot. Bonds3

About 3-[[(2-chloro-5-methyl-3-pyridinyl)amino]methyl]phenol

3-[[(2-chloro-5-methyl-3-pyridinyl)amino]methyl]phenol (PubChem CID 114050770) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 3-[[(2-chloro-5-methyl-3-pyridinyl)amino]methyl]phenol.

Molecular Properties

Compound Name3-[[(2-chloro-5-methyl-3-pyridinyl)amino]methyl]phenol
PubChem CID114050770
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name3-[[(2-chloro-5-methyl-3-pyridinyl)amino]methyl]phenol
SMILESCc1cnc(Cl)c(NCc2cccc(O)c2)c1
InChIInChI=1S/C13H13ClN2O/c1-9-5-12(13(14)16-7-9)15-8-10-3-2-4-11(17)6-10/h2-7,15,17H,8H2,1H3
InChIKeyPTZXAKHEFLGMTH-UHFFFAOYSA-N
XLogP3.36
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(4-chlorophenyl)methyl]-5-methylpyridin-3-amine
CID 114050809
2-chloro-N-[(2-fluorophenyl)methyl]-5-methylpyridin-3-amine
CID 114050780
3-[[(4-methyl-2-pyridinyl)amino]methyl]phenol
CID 82674382
2-chloro-N-[(3-methylphenyl)methyl]pyridin-3-amine
CID 43689842
3-[[(1-ethyl-5-methylpyrazol-4-yl)amino]methyl]phenol
CID 122168784
3-[(2-ethoxy-4-methylanilino)methyl]phenol
CID 54864734
2-chloro-N-[(5-ethylfuran-2-yl)methyl]-5-methylpyridin-3-amine
CID 114050852
3-[[(8-chloroquinolin-5-yl)amino]methyl]phenol
CID 43731727
3-[(5-chloro-2-ethoxyanilino)methyl]phenol
CID 54865545
3-[[(5-bromopyrimidin-2-yl)amino]methyl]phenol
CID 166230475
3-[(2-chloro-5-iodoanilino)methyl]phenol
CID 114258558
3-[[4-fluoro-2-[(3-methylphenyl)methylamino]anilino]methyl]phenol
CID 118500241

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-chloro-5-methyl-3-pyridinyl)amino]methyl]phenol?
The IUPAC name of 3-[[(2-chloro-5-methyl-3-pyridinyl)amino]methyl]phenol (CID 114050770) is 3-[[(2-chloro-5-methyl-3-pyridinyl)amino]methyl]phenol.
What is the SMILES notation for 3-[[(2-chloro-5-methyl-3-pyridinyl)amino]methyl]phenol?
The canonical SMILES for 3-[[(2-chloro-5-methyl-3-pyridinyl)amino]methyl]phenol is Cc1cnc(Cl)c(NCc2cccc(O)c2)c1.
What is the InChIKey of 3-[[(2-chloro-5-methyl-3-pyridinyl)amino]methyl]phenol?
The InChIKey is PTZXAKHEFLGMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-9-5-12(13(14)16-7-9)15-8-10-3-2-4-11(17)6-10/h2-7,15,17H,8H2,1H3.
What are the key properties of 3-[[(2-chloro-5-methyl-3-pyridinyl)amino]methyl]phenol?
3-[[(2-chloro-5-methyl-3-pyridinyl)amino]methyl]phenol has a molecular weight of 248.71 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-chloro-5-methyl-3-pyridinyl)amino]methyl]phenol is sourced from PubChem (CID 114050770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).