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

C16H18N4O — CID 43721285

IUPAC2-[3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]phenoxy]acetonitrile
SMILESCn1ncc2c1CCCC2Nc1cccc(OCC#N)c1
InChIInChI=1S/C16H18N4O/c1-20-16-7-3-6-15(14(16)11-18-20)19-12-4-2-5-13(10-12)21-9-8-17/h2,4-5,10-11,15,19H,3,6-7,9H2,1H3
InChIKeyNTRLTFGXYLFEMA-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.81
Rot. Bonds4

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

2-[3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]phenoxy]acetonitrile (PubChem CID 43721285) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 2-[3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]phenoxy]acetonitrile
PubChem CID43721285
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name2-[3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]phenoxy]acetonitrile
SMILESCn1ncc2c1CCCC2Nc1cccc(OCC#N)c1
InChIInChI=1S/C16H18N4O/c1-20-16-7-3-6-15(14(16)11-18-20)19-12-4-2-5-13(10-12)21-9-8-17/h2,4-5,10-11,15,19H,3,6-7,9H2,1H3
InChIKeyNTRLTFGXYLFEMA-UHFFFAOYSA-N
XLogP2.81
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]phenoxy]acetonitrile
CID 82010776
3-methoxy-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile
CID 107466622
2-[3-(2,3-dihydro-1H-inden-1-ylamino)phenoxy]acetonitrile
CID 43721237
N-(3,4-difluorophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43254572
N-(4-iodophenyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 43254699
4-N,4-N-dimethyl-1-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)benzene-1,4-diamine
CID 43617025
3-cyano-N-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]benzenesulfonamide
CID 34125604
2-[3-[(3-methylcyclohexyl)amino]phenoxy]acetonitrile
CID 43721143
5-bromo-2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]benzonitrile
CID 82708654
2-cyano-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)acetamide
CID 110470107
N-(6-fluoro-2-pyridinyl)-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 113234559
2-[3-[(2,2-dimethylcyclopentyl)amino]phenoxy]acetonitrile
CID 79860485

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]phenoxy]acetonitrile (CID 43721285) is 2-[3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]phenoxy]acetonitrile is Cn1ncc2c1CCCC2Nc1cccc(OCC#N)c1.
What is the InChIKey of 2-[3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]phenoxy]acetonitrile?
The InChIKey is NTRLTFGXYLFEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-20-16-7-3-6-15(14(16)11-18-20)19-12-4-2-5-13(10-12)21-9-8-17/h2,4-5,10-11,15,19H,3,6-7,9H2,1H3.
What are the key properties of 2-[3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]phenoxy]acetonitrile?
2-[3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]phenoxy]acetonitrile has a molecular weight of 282.35 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]phenoxy]acetonitrile is sourced from PubChem (CID 43721285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).