6-[[3-[[butyl(methyl)amino]methyl]-2H-indazol-4-yl]oxy]hexan-3-ol

C19H31N3O2 — CID 158380064

IUPAC6-[[3-[[butyl(methyl)amino]methyl]-2H-indazol-4-yl]oxy]hexan-3-ol
SMILESCCCCN(C)Cc1[nH]nc2cccc(OCCCC(O)CC)c12
InChIInChI=1S/C19H31N3O2/c1-4-6-12-22(3)14-17-19-16(20-21-17)10-7-11-18(19)24-13-8-9-15(23)5-2/h7,10-11,15,23H,4-6,8-9,12-14H2,1-3H3,(H,20,21)
InChIKeyBVQXHALXJAYKJH-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.72
Rot. Bonds11

About 6-[[3-[[butyl(methyl)amino]methyl]-2H-indazol-4-yl]oxy]hexan-3-ol

6-[[3-[[butyl(methyl)amino]methyl]-2H-indazol-4-yl]oxy]hexan-3-ol (PubChem CID 158380064) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 6-[[3-[[butyl(methyl)amino]methyl]-2H-indazol-4-yl]oxy]hexan-3-ol.

Molecular Properties

Compound Name6-[[3-[[butyl(methyl)amino]methyl]-2H-indazol-4-yl]oxy]hexan-3-ol
PubChem CID158380064
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name6-[[3-[[butyl(methyl)amino]methyl]-2H-indazol-4-yl]oxy]hexan-3-ol
SMILESCCCCN(C)Cc1[nH]nc2cccc(OCCCC(O)CC)c12
InChIInChI=1S/C19H31N3O2/c1-4-6-12-22(3)14-17-19-16(20-21-17)10-7-11-18(19)24-13-8-9-15(23)5-2/h7,10-11,15,23H,4-6,8-9,12-14H2,1-3H3,(H,20,21)
InChIKeyBVQXHALXJAYKJH-UHFFFAOYSA-N
XLogP3.72
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[[butyl(methyl)amino]methyl]-2H-indazol-4-yl]oxy]hexan-3-ol?
The IUPAC name of 6-[[3-[[butyl(methyl)amino]methyl]-2H-indazol-4-yl]oxy]hexan-3-ol (CID 158380064) is 6-[[3-[[butyl(methyl)amino]methyl]-2H-indazol-4-yl]oxy]hexan-3-ol.
What is the SMILES notation for 6-[[3-[[butyl(methyl)amino]methyl]-2H-indazol-4-yl]oxy]hexan-3-ol?
The canonical SMILES for 6-[[3-[[butyl(methyl)amino]methyl]-2H-indazol-4-yl]oxy]hexan-3-ol is CCCCN(C)Cc1[nH]nc2cccc(OCCCC(O)CC)c12.
What is the InChIKey of 6-[[3-[[butyl(methyl)amino]methyl]-2H-indazol-4-yl]oxy]hexan-3-ol?
The InChIKey is BVQXHALXJAYKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-4-6-12-22(3)14-17-19-16(20-21-17)10-7-11-18(19)24-13-8-9-15(23)5-2/h7,10-11,15,23H,4-6,8-9,12-14H2,1-3H3,(H,20,21).
What are the key properties of 6-[[3-[[butyl(methyl)amino]methyl]-2H-indazol-4-yl]oxy]hexan-3-ol?
6-[[3-[[butyl(methyl)amino]methyl]-2H-indazol-4-yl]oxy]hexan-3-ol has a molecular weight of 333.48 g/mol, XLogP of 3.72, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[[butyl(methyl)amino]methyl]-2H-indazol-4-yl]oxy]hexan-3-ol is sourced from PubChem (CID 158380064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).