3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile

C12H13N3O — CID 43221535

IUPAC3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile
SMILESN#CCCNCc1ccc(OCC#N)cc1
InChIInChI=1S/C12H13N3O/c13-6-1-8-15-10-11-2-4-12(5-3-11)16-9-7-14/h2-5,15H,1,8-10H2
InChIKeyXXVBZGBUUGWEFA-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.59
Rot. Bonds6

About 3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile

3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile (PubChem CID 43221535) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile
PubChem CID43221535
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile
SMILESN#CCCNCc1ccc(OCC#N)cc1
InChIInChI=1S/C12H13N3O/c13-6-1-8-15-10-11-2-4-12(5-3-11)16-9-7-14/h2-5,15H,1,8-10H2
InChIKeyXXVBZGBUUGWEFA-UHFFFAOYSA-N
XLogP1.59
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(pent-3-ynylamino)methyl]phenoxy]acetonitrile
CID 116643067
3-[(4-phenoxyphenyl)methylamino]propanenitrile
CID 115230861
2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile
CID 43221239
2-[4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenoxy]acetonitrile
CID 62635400
2-[4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetonitrile
CID 43221883
2-[4-[(2-cyclopentyloxyethylamino)methyl]phenoxy]acetonitrile
CID 63825153
4-[4-(propylaminomethyl)phenoxy]butanenitrile
CID 60878188
2-[4-[[2-(cyclopenten-1-yl)ethylamino]methyl]phenoxy]acetonitrile
CID 106169750
2-[4-[[2-(1H-imidazol-5-yl)ethylamino]methyl]phenoxy]acetonitrile
CID 65232443
2-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60657586
2-[4-[[(2-fluorophenyl)methylamino]methyl]phenoxy]acetonitrile
CID 43221050
3-[(4-formylphenyl)methylamino]propanenitrile
CID 86109958

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile?
The IUPAC name of 3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile (CID 43221535) is 3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile.
What is the SMILES notation for 3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile?
The canonical SMILES for 3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile is N#CCCNCc1ccc(OCC#N)cc1.
What is the InChIKey of 3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile?
The InChIKey is XXVBZGBUUGWEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c13-6-1-8-15-10-11-2-4-12(5-3-11)16-9-7-14/h2-5,15H,1,8-10H2.
What are the key properties of 3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile?
3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile has a molecular weight of 215.26 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile is sourced from PubChem (CID 43221535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).