2-[3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile

C15H18N4O — CID 43791920

IUPAC2-[3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile
SMILESCC(Cn1ccnc1)NCc1cccc(OCC#N)c1
InChIInChI=1S/C15H18N4O/c1-13(11-19-7-6-17-12-19)18-10-14-3-2-4-15(9-14)20-8-5-16/h2-4,6-7,9,12-13,18H,8,10-11H2,1H3
InChIKeyXMMHHAVODCUPJS-UHFFFAOYSA-N
MW270.34 g/mol
LogP1.96
Rot. Bonds7

About 2-[3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile

2-[3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile (PubChem CID 43791920) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 2-[3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile
PubChem CID43791920
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name2-[3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile
SMILESCC(Cn1ccnc1)NCc1cccc(OCC#N)c1
InChIInChI=1S/C15H18N4O/c1-13(11-19-7-6-17-12-19)18-10-14-3-2-4-15(9-14)20-8-5-16/h2-4,6-7,9,12-13,18H,8,10-11H2,1H3
InChIKeyXMMHHAVODCUPJS-UHFFFAOYSA-N
XLogP1.96
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-[[[(2R)-1-imidazol-1-ylpropan-2-yl]amino]methyl]phenoxy]methyl]benzonitrile
CID 94152394
1-imidazol-1-yl-N-[(3-propan-2-yloxyphenyl)methyl]propan-2-amine
CID 61212248
N-[[3-(2-imidazol-1-ylethoxy)phenyl]methyl]propan-2-amine
CID 60882800
4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenol
CID 43435560
1-imidazol-1-yl-N-[(4-propan-2-ylphenyl)methyl]propan-2-amine
CID 43435582
2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile
CID 81398169
2-[3-[[1-(4-bromophenyl)ethylamino]methyl]phenoxy]acetonitrile
CID 61034921
N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-imidazol-1-ylpropan-2-amine
CID 56703534
2-[3-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81369031
(2S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine
CID 51683999
3-fluoro-4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile
CID 61482521
1-(1-imidazol-1-ylpropan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol
CID 61479372

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile (CID 43791920) is 2-[3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile is CC(Cn1ccnc1)NCc1cccc(OCC#N)c1.
What is the InChIKey of 2-[3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile?
The InChIKey is XMMHHAVODCUPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-13(11-19-7-6-17-12-19)18-10-14-3-2-4-15(9-14)20-8-5-16/h2-4,6-7,9,12-13,18H,8,10-11H2,1H3.
What are the key properties of 2-[3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile?
2-[3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile has a molecular weight of 270.34 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 43791920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).