2-[3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]ethanamine

C16H21N3O — CID 82593014

IUPAC2-[3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]ethanamine
SMILESNCCC1CCCc2[nH]nc(COc3ccccc3)c21
InChIInChI=1S/C16H21N3O/c17-10-9-12-5-4-8-14-16(12)15(19-18-14)11-20-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11,17H2,(H,18,19)
InChIKeyNJAKKXARHPUBEZ-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.76
Rot. Bonds5

About 2-[3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]ethanamine

2-[3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]ethanamine (PubChem CID 82593014) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]ethanamine
PubChem CID82593014
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-[3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]ethanamine
SMILESNCCC1CCCc2[nH]nc(COc3ccccc3)c21
InChIInChI=1S/C16H21N3O/c17-10-9-12-5-4-8-14-16(12)15(19-18-14)11-20-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11,17H2,(H,18,19)
InChIKeyNJAKKXARHPUBEZ-UHFFFAOYSA-N
XLogP2.76
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 82585612
4-chloro-3-phenyl-4,5,6,7-tetrahydro-1H-indazole
CID 66489574
3-cyclopropyl-5-(phenoxymethyl)-1H-1,2,4-triazole
CID 61336550
3-(phenoxymethyl)-1H-cinnolin-4-one
CID 15195548
2-(8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)ethanamine
CID 83829383
7-chloro-4-(phenoxymethyl)-2H-phthalazin-1-one
CID 15358733
3-(phenoxymethyl)-4-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 11588092
[3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(1H-pyrazol-5-yl)methanone
CID 46994987
[2-(phenoxymethyl)-3-pyridinyl]methanamine
CID 105467789
3-fluoro-2-(phenoxymethyl)pyridine
CID 123532650
methyl 5-methyl-3-(phenoxymethyl)-1H-pyrazole-4-carboxylate
CID 2746179
2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477157

Frequently Asked Questions

What is the IUPAC name of 2-[3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]ethanamine?
The IUPAC name of 2-[3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]ethanamine (CID 82593014) is 2-[3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]ethanamine is NCCC1CCCc2[nH]nc(COc3ccccc3)c21.
What is the InChIKey of 2-[3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]ethanamine?
The InChIKey is NJAKKXARHPUBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c17-10-9-12-5-4-8-14-16(12)15(19-18-14)11-20-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11,17H2,(H,18,19).
What are the key properties of 2-[3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]ethanamine?
2-[3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]ethanamine has a molecular weight of 271.36 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(phenoxymethyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]ethanamine is sourced from PubChem (CID 82593014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).