2-[3-(1H-imidazol-2-ylmethylamino)phenoxy]acetonitrile

C12H12N4O — CID 54976517

IUPAC2-[3-(1H-imidazol-2-ylmethylamino)phenoxy]acetonitrile
SMILESN#CCOc1cccc(NCc2ncc[nH]2)c1
InChIInChI=1S/C12H12N4O/c13-4-7-17-11-3-1-2-10(8-11)16-9-12-14-5-6-15-12/h1-3,5-6,8,16H,7,9H2,(H,14,15)
InChIKeyKDDQSDFCSXDRSZ-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.92
Rot. Bonds5

About 2-[3-(1H-imidazol-2-ylmethylamino)phenoxy]acetonitrile

2-[3-(1H-imidazol-2-ylmethylamino)phenoxy]acetonitrile (PubChem CID 54976517) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-[3-(1H-imidazol-2-ylmethylamino)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-(1H-imidazol-2-ylmethylamino)phenoxy]acetonitrile
PubChem CID54976517
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name2-[3-(1H-imidazol-2-ylmethylamino)phenoxy]acetonitrile
SMILESN#CCOc1cccc(NCc2ncc[nH]2)c1
InChIInChI=1S/C12H12N4O/c13-4-7-17-11-3-1-2-10(8-11)16-9-12-14-5-6-15-12/h1-3,5-6,8,16H,7,9H2,(H,14,15)
InChIKeyKDDQSDFCSXDRSZ-UHFFFAOYSA-N
XLogP1.92
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(difluoromethoxy)-N-(1H-imidazol-2-ylmethyl)aniline
CID 54976663
N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethoxy)aniline
CID 54976604
2-[3-(pyrimidin-4-ylmethylamino)phenoxy]acetonitrile
CID 62749072
2-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenoxy]acetonitrile
CID 63821073
2-[3-(1,3-thiazol-5-ylmethylamino)phenoxy]acetonitrile
CID 62760732
2-[3-[(3,4-dihydroxyphenyl)methylamino]phenoxy]acetonitrile
CID 43721156
2-[3-[(2,5-difluorophenyl)methylamino]phenoxy]acetonitrile
CID 43721091
2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile
CID 43786086
2-[3-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenoxy]acetonitrile
CID 104881388
N-(1H-imidazol-2-ylmethyl)-3-pyrrol-1-ylaniline
CID 54976273
2-[3-[(3-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43770960
2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile
CID 43721151

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-imidazol-2-ylmethylamino)phenoxy]acetonitrile?
The IUPAC name of 2-[3-(1H-imidazol-2-ylmethylamino)phenoxy]acetonitrile (CID 54976517) is 2-[3-(1H-imidazol-2-ylmethylamino)phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-(1H-imidazol-2-ylmethylamino)phenoxy]acetonitrile?
The canonical SMILES for 2-[3-(1H-imidazol-2-ylmethylamino)phenoxy]acetonitrile is N#CCOc1cccc(NCc2ncc[nH]2)c1.
What is the InChIKey of 2-[3-(1H-imidazol-2-ylmethylamino)phenoxy]acetonitrile?
The InChIKey is KDDQSDFCSXDRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c13-4-7-17-11-3-1-2-10(8-11)16-9-12-14-5-6-15-12/h1-3,5-6,8,16H,7,9H2,(H,14,15).
What are the key properties of 2-[3-(1H-imidazol-2-ylmethylamino)phenoxy]acetonitrile?
2-[3-(1H-imidazol-2-ylmethylamino)phenoxy]acetonitrile has a molecular weight of 228.25 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-imidazol-2-ylmethylamino)phenoxy]acetonitrile is sourced from PubChem (CID 54976517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).