2-[3-[(1H-indazol-6-ylamino)methyl]phenoxy]acetonitrile

C16H14N4O — CID 43790594

IUPAC2-[3-[(1H-indazol-6-ylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(CNc2ccc3cn[nH]c3c2)c1
InChIInChI=1S/C16H14N4O/c17-6-7-21-15-3-1-2-12(8-15)10-18-14-5-4-13-11-19-20-16(13)9-14/h1-5,8-9,11,18H,7,10H2,(H,19,20)
InChIKeyQEWUTKUHIDNRGT-UHFFFAOYSA-N
MW278.32 g/mol
LogP3.08
Rot. Bonds5

About 2-[3-[(1H-indazol-6-ylamino)methyl]phenoxy]acetonitrile

2-[3-[(1H-indazol-6-ylamino)methyl]phenoxy]acetonitrile (PubChem CID 43790594) has the molecular formula C16H14N4O and a molecular weight of 278.32 g/mol. Its IUPAC name is 2-[3-[(1H-indazol-6-ylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(1H-indazol-6-ylamino)methyl]phenoxy]acetonitrile
PubChem CID43790594
Molecular FormulaC16H14N4O
Molecular Weight278.32 g/mol
Exact Mass278.12
IUPAC Name2-[3-[(1H-indazol-6-ylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(CNc2ccc3cn[nH]c3c2)c1
InChIInChI=1S/C16H14N4O/c17-6-7-21-15-3-1-2-12(8-15)10-18-14-5-4-13-11-19-20-16(13)9-14/h1-5,8-9,11,18H,7,10H2,(H,19,20)
InChIKeyQEWUTKUHIDNRGT-UHFFFAOYSA-N
XLogP3.08
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(3-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43770960
2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile
CID 43786394
2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile
CID 43784672
2-[3-[(4-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764258
2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
CID 60871975
2-[3-[(4-propan-2-ylanilino)methyl]phenoxy]acetonitrile
CID 43760546
3-[(1H-indazol-6-ylamino)methyl]benzamide
CID 63277483
N-[(4-prop-2-enoxyphenyl)methyl]-1H-indazol-6-amine
CID 43743374
N-(naphthalen-2-ylmethyl)-1H-indazol-5-amine
CID 762796
N-[(3,4-dimethylphenyl)methyl]-1H-indazol-6-amine
CID 43790642
2-[3-[[(6-fluoro-2-pyridinyl)amino]methyl]phenoxy]acetonitrile
CID 115625315
N-[(4-ethylphenyl)methyl]-1H-indazol-6-amine
CID 43743407

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1H-indazol-6-ylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(1H-indazol-6-ylamino)methyl]phenoxy]acetonitrile (CID 43790594) is 2-[3-[(1H-indazol-6-ylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(1H-indazol-6-ylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(1H-indazol-6-ylamino)methyl]phenoxy]acetonitrile is N#CCOc1cccc(CNc2ccc3cn[nH]c3c2)c1.
What is the InChIKey of 2-[3-[(1H-indazol-6-ylamino)methyl]phenoxy]acetonitrile?
The InChIKey is QEWUTKUHIDNRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c17-6-7-21-15-3-1-2-12(8-15)10-18-14-5-4-13-11-19-20-16(13)9-14/h1-5,8-9,11,18H,7,10H2,(H,19,20).
What are the key properties of 2-[3-[(1H-indazol-6-ylamino)methyl]phenoxy]acetonitrile?
2-[3-[(1H-indazol-6-ylamino)methyl]phenoxy]acetonitrile has a molecular weight of 278.32 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1H-indazol-6-ylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 43790594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).