3-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]benzene-1,2-diol

C14H17N3O2 — CID 61318267

IUPAC3-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]benzene-1,2-diol
SMILESCN(C)c1ccncc1NCc1cccc(O)c1O
InChIInChI=1S/C14H17N3O2/c1-17(2)12-6-7-15-9-11(12)16-8-10-4-3-5-13(18)14(10)19/h3-7,9,16,18-19H,8H2,1-2H3
InChIKeyPRIFTOGOZBMSSX-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.17
Rot. Bonds4

About 3-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]benzene-1,2-diol

3-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]benzene-1,2-diol (PubChem CID 61318267) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]benzene-1,2-diol
PubChem CID61318267
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]benzene-1,2-diol
SMILESCN(C)c1ccncc1NCc1cccc(O)c1O
InChIInChI=1S/C14H17N3O2/c1-17(2)12-6-7-15-9-11(12)16-8-10-4-3-5-13(18)14(10)19/h3-7,9,16,18-19H,8H2,1-2H3
InChIKeyPRIFTOGOZBMSSX-UHFFFAOYSA-N
XLogP2.17
TPSA68.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]benzene-1,2-diol (CID 61318267) is 3-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]benzene-1,2-diol is CN(C)c1ccncc1NCc1cccc(O)c1O.
What is the InChIKey of 3-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]benzene-1,2-diol?
The InChIKey is PRIFTOGOZBMSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-17(2)12-6-7-15-9-11(12)16-8-10-4-3-5-13(18)14(10)19/h3-7,9,16,18-19H,8H2,1-2H3.
What are the key properties of 3-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]benzene-1,2-diol?
3-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]benzene-1,2-diol has a molecular weight of 259.31 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(dimethylamino)-3-pyridinyl]amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 61318267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).