2-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenoxy]acetonitrile

C13H14N4O — CID 63821073

IUPAC2-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(CNCc2ncc[nH]2)cc1
InChIInChI=1S/C13H14N4O/c14-5-8-18-12-3-1-11(2-4-12)9-15-10-13-16-6-7-17-13/h1-4,6-7,15H,8-10H2,(H,16,17)
InChIKeySMQPHRSFQQMVES-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.60
Rot. Bonds6

About 2-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenoxy]acetonitrile

2-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenoxy]acetonitrile (PubChem CID 63821073) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenoxy]acetonitrile
PubChem CID63821073
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name2-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(CNCc2ncc[nH]2)cc1
InChIInChI=1S/C13H14N4O/c14-5-8-18-12-3-1-11(2-4-12)9-15-10-13-16-6-7-17-13/h1-4,6-7,15H,8-10H2,(H,16,17)
InChIKeySMQPHRSFQQMVES-UHFFFAOYSA-N
XLogP1.60
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(1H-imidazol-2-ylmethylamino)phenoxy]acetonitrile
CID 54976517
N-(1H-imidazol-2-ylmethyl)-1-(4-nitrophenyl)methanamine
CID 23079310
3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile
CID 43221535
2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile
CID 43221239
2-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenoxy]acetonitrile
CID 65232443
1-(3,5-dimethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine
CID 63001959
2-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60657586
2-[4-[[(2-fluorophenyl)methylamino]methyl]phenoxy]acetonitrile
CID 43221050
2-[4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenoxy]acetonitrile
CID 63332310
2-[4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenoxy]acetonitrile
CID 62635400
1-[4-(azepan-1-ylmethyl)phenyl]-N-(1H-imidazol-2-ylmethyl)methanamine
CID 119111673
2-[4-[(pent-3-ynylamino)methyl]phenoxy]acetonitrile
CID 116643067

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenoxy]acetonitrile (CID 63821073) is 2-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenoxy]acetonitrile is N#CCOc1ccc(CNCc2ncc[nH]2)cc1.
What is the InChIKey of 2-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenoxy]acetonitrile?
The InChIKey is SMQPHRSFQQMVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c14-5-8-18-12-3-1-11(2-4-12)9-15-10-13-16-6-7-17-13/h1-4,6-7,15H,8-10H2,(H,16,17).
What are the key properties of 2-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenoxy]acetonitrile?
2-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenoxy]acetonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 63821073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).