2-[(pyridin-3-ylamino)methyl]benzene-1,4-diol

C12H12N2O2 — CID 82674879

IUPAC2-[(pyridin-3-ylamino)methyl]benzene-1,4-diol
SMILESOc1ccc(O)c(CNc2cccnc2)c1
InChIInChI=1S/C12H12N2O2/c15-11-3-4-12(16)9(6-11)7-14-10-2-1-5-13-8-10/h1-6,8,14-16H,7H2
InChIKeyWXABFZRVPXZOSE-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.10
Rot. Bonds3

About 2-[(pyridin-3-ylamino)methyl]benzene-1,4-diol

2-[(pyridin-3-ylamino)methyl]benzene-1,4-diol (PubChem CID 82674879) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-[(pyridin-3-ylamino)methyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(pyridin-3-ylamino)methyl]benzene-1,4-diol
PubChem CID82674879
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-[(pyridin-3-ylamino)methyl]benzene-1,4-diol
SMILESOc1ccc(O)c(CNc2cccnc2)c1
InChIInChI=1S/C12H12N2O2/c15-11-3-4-12(16)9(6-11)7-14-10-2-1-5-13-8-10/h1-6,8,14-16H,7H2
InChIKeyWXABFZRVPXZOSE-UHFFFAOYSA-N
XLogP2.10
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methylanilino)methyl]benzene-1,4-diol
CID 82681028
4-amino-2-[2-(pyridin-3-ylamino)ethyl]phenol
CID 12993913
2,5-dihydroxy-N-pyridin-3-ylbenzamide
CID 113347059
N-(pyridin-3-ylmethyl)pyridin-3-amine
CID 13304847
N-[(2-methyl-3-pyridinyl)methyl]pyridin-3-amine
CID 115692632
N-[(2-methylquinolin-4-yl)methyl]pyridin-3-amine
CID 79238376
N-[(2,4-dichlorophenyl)methyl]pyridin-3-amine;dihydrochloride
CID 71432381
N-benzylpyridin-3-amine;dihydrochloride
CID 71432393
2-[(4-hydroxyanilino)methyl]-4-methylphenol
CID 55205511
N-[(5-methyl-1H-pyrazol-4-yl)methyl]pyridin-3-amine
CID 43663437
3-[5-(pyridin-3-ylmethylamino)-3-pyridinyl]phenol
CID 68947843
2-(anilinomethyl)-4-[3-(anilinomethyl)-4-hydroxyphenyl]sulfanylphenol
CID 165155700

Frequently Asked Questions

What is the IUPAC name of 2-[(pyridin-3-ylamino)methyl]benzene-1,4-diol?
The IUPAC name of 2-[(pyridin-3-ylamino)methyl]benzene-1,4-diol (CID 82674879) is 2-[(pyridin-3-ylamino)methyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(pyridin-3-ylamino)methyl]benzene-1,4-diol?
The canonical SMILES for 2-[(pyridin-3-ylamino)methyl]benzene-1,4-diol is Oc1ccc(O)c(CNc2cccnc2)c1.
What is the InChIKey of 2-[(pyridin-3-ylamino)methyl]benzene-1,4-diol?
The InChIKey is WXABFZRVPXZOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c15-11-3-4-12(16)9(6-11)7-14-10-2-1-5-13-8-10/h1-6,8,14-16H,7H2.
What are the key properties of 2-[(pyridin-3-ylamino)methyl]benzene-1,4-diol?
2-[(pyridin-3-ylamino)methyl]benzene-1,4-diol has a molecular weight of 216.24 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(pyridin-3-ylamino)methyl]benzene-1,4-diol is sourced from PubChem (CID 82674879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).