4-[2-[(3-amino-4-pyridinyl)amino]ethyl]benzene-1,2-diol;dihydrobromide

C13H17Br2N3O2 — CID 3031525

IUPAC4-[2-[(3-amino-4-pyridinyl)amino]ethyl]benzene-1,2-diol;dihydrobromide
SMILESBr.Br.Nc1cnccc1NCCc1ccc(O)c(O)c1
InChIInChI=1S/C13H15N3O2.2BrH/c14-10-8-15-5-4-11(10)16-6-3-9-1-2-12(17)13(18)7-9;;/h1-2,4-5,7-8,17-18H,3,6,14H2,(H,15,16);2*1H
InChIKeyCSVHHRCWULQPQV-UHFFFAOYSA-N
MW407.11 g/mol
LogP2.89
Rot. Bonds4

About 4-[2-[(3-amino-4-pyridinyl)amino]ethyl]benzene-1,2-diol;dihydrobromide

4-[2-[(3-amino-4-pyridinyl)amino]ethyl]benzene-1,2-diol;dihydrobromide (PubChem CID 3031525) has the molecular formula C13H17Br2N3O2 and a molecular weight of 407.11 g/mol. Its IUPAC name is 4-[2-[(3-amino-4-pyridinyl)amino]ethyl]benzene-1,2-diol;dihydrobromide.

Molecular Properties

Compound Name4-[2-[(3-amino-4-pyridinyl)amino]ethyl]benzene-1,2-diol;dihydrobromide
PubChem CID3031525
Molecular FormulaC13H17Br2N3O2
Molecular Weight407.11 g/mol
Exact Mass404.97
IUPAC Name4-[2-[(3-amino-4-pyridinyl)amino]ethyl]benzene-1,2-diol;dihydrobromide
SMILESBr.Br.Nc1cnccc1NCCc1ccc(O)c(O)c1
InChIInChI=1S/C13H15N3O2.2BrH/c14-10-8-15-5-4-11(10)16-6-3-9-1-2-12(17)13(18)7-9;;/h1-2,4-5,7-8,17-18H,3,6,14H2,(H,15,16);2*1H
InChIKeyCSVHHRCWULQPQV-UHFFFAOYSA-N
XLogP2.89
TPSA91.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.11
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[(3-amino-4-pyridinyl)amino]ethyl]benzene-1,2-diol;dihydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(quinolin-4-ylamino)ethyl]benzene-1,2-diol;hydrate
CID 70111216
4-N-(2-pyridin-2-ylethyl)pyridine-3,4-diamine
CID 28902053
4-[(3-amino-4-pyridinyl)amino]butan-2-ol
CID 64928058
5-[(3-amino-4-pyridinyl)amino]pentanamide
CID 106233945
4-N-(2-phenylmethoxyethyl)pyridine-3,4-diamine
CID 70319310
4-N-hex-5-ynylpyridine-3,4-diamine
CID 106215733
4-[2-[(5,6-dimethyl-2-pyridin-4-ylpyrimidin-4-yl)amino]ethyl]benzene-1,2-diol
CID 133349530
4-[2-(chloroamino)ethyl]benzene-1,2-diol;hydrate
CID 142760591
4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
CID 3027257
4-N-(2-phenylsulfanylethyl)pyridine-3,4-diamine
CID 114051759
4-[4-(tert-butylamino)butyl]benzene-1,2-diol;hydrobromide
CID 71379239
azane;4-propylbenzene-1,2-diol;hydrobromide
CID 18923739

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-amino-4-pyridinyl)amino]ethyl]benzene-1,2-diol;dihydrobromide?
The IUPAC name of 4-[2-[(3-amino-4-pyridinyl)amino]ethyl]benzene-1,2-diol;dihydrobromide (CID 3031525) is 4-[2-[(3-amino-4-pyridinyl)amino]ethyl]benzene-1,2-diol;dihydrobromide.
What is the SMILES notation for 4-[2-[(3-amino-4-pyridinyl)amino]ethyl]benzene-1,2-diol;dihydrobromide?
The canonical SMILES for 4-[2-[(3-amino-4-pyridinyl)amino]ethyl]benzene-1,2-diol;dihydrobromide is Br.Br.Nc1cnccc1NCCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[2-[(3-amino-4-pyridinyl)amino]ethyl]benzene-1,2-diol;dihydrobromide?
The InChIKey is CSVHHRCWULQPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2.2BrH/c14-10-8-15-5-4-11(10)16-6-3-9-1-2-12(17)13(18)7-9;;/h1-2,4-5,7-8,17-18H,3,6,14H2,(H,15,16);2*1H.
What are the key properties of 4-[2-[(3-amino-4-pyridinyl)amino]ethyl]benzene-1,2-diol;dihydrobromide?
4-[2-[(3-amino-4-pyridinyl)amino]ethyl]benzene-1,2-diol;dihydrobromide has a molecular weight of 407.11 g/mol, XLogP of 2.89, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-amino-4-pyridinyl)amino]ethyl]benzene-1,2-diol;dihydrobromide is sourced from PubChem (CID 3031525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).