4-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]benzene-1,2,3-triol

C15H19N3O3 — CID 103953173

IUPAC4-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]benzene-1,2,3-triol
SMILESCn1ncc2c1CCCC2NCc1ccc(O)c(O)c1O
InChIInChI=1S/C15H19N3O3/c1-18-12-4-2-3-11(10(12)8-17-18)16-7-9-5-6-13(19)15(21)14(9)20/h5-6,8,11,16,19-21H,2-4,7H2,1H3
InChIKeyNYUAMSUOLWAXRB-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.70
Rot. Bonds3

About 4-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]benzene-1,2,3-triol

4-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]benzene-1,2,3-triol (PubChem CID 103953173) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]benzene-1,2,3-triol
PubChem CID103953173
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name4-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]benzene-1,2,3-triol
SMILESCn1ncc2c1CCCC2NCc1ccc(O)c(O)c1O
InChIInChI=1S/C15H19N3O3/c1-18-12-4-2-3-11(10(12)8-17-18)16-7-9-5-6-13(19)15(21)14(9)20/h5-6,8,11,16,19-21H,2-4,7H2,1H3
InChIKeyNYUAMSUOLWAXRB-UHFFFAOYSA-N
XLogP1.70
TPSA90.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Related Compounds

4-methyl-2-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol
CID 63324763
2-bromo-6-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol
CID 61391448
4-methoxy-2-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol
CID 43727317
2-methoxy-6-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol
CID 43727366
2,6-dimethyl-4-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol
CID 43435407
1-methyl-N-[(2,4,5-trifluorophenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 103792573
N-benzyl-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43247637
(4S)-N-[(2-methoxyphenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 38060058
(4R)-N-[(2-methoxyphenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 38060056
1-methyl-N-(1,3-thiazol-5-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 55110101
N-[(4-bromophenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43435391
N-(2-chloroprop-2-enyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 115890898

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]benzene-1,2,3-triol (CID 103953173) is 4-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]benzene-1,2,3-triol is Cn1ncc2c1CCCC2NCc1ccc(O)c(O)c1O.
What is the InChIKey of 4-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]benzene-1,2,3-triol?
The InChIKey is NYUAMSUOLWAXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-18-12-4-2-3-11(10(12)8-17-18)16-7-9-5-6-13(19)15(21)14(9)20/h5-6,8,11,16,19-21H,2-4,7H2,1H3.
What are the key properties of 4-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]benzene-1,2,3-triol?
4-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]benzene-1,2,3-triol has a molecular weight of 289.33 g/mol, XLogP of 1.70, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 103953173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).