2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile

C12H12N2O — CID 43221239

IUPAC2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile
SMILESC#CCNCc1ccc(OCC#N)cc1
InChIInChI=1S/C12H12N2O/c1-2-8-14-10-11-3-5-12(6-4-11)15-9-7-13/h1,3-6,14H,8-10H2
InChIKeyFXOPWLOFEKBIAG-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.31
Rot. Bonds5

About 2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile

2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile (PubChem CID 43221239) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile
PubChem CID43221239
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile
SMILESC#CCNCc1ccc(OCC#N)cc1
InChIInChI=1S/C12H12N2O/c1-2-8-14-10-11-3-5-12(6-4-11)15-9-7-13/h1,3-6,14H,8-10H2
InChIKeyFXOPWLOFEKBIAG-UHFFFAOYSA-N
XLogP1.31
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile
CID 43221535
N-[(4-pentoxyphenyl)methyl]prop-2-yn-1-amine
CID 29049488
N-methyl-1-(4-prop-2-ynoxyphenyl)methanamine
CID 60809338
2-[4-[(pent-3-ynylamino)methyl]phenoxy]acetonitrile
CID 116643067
2-[4-[[[1-(dimethylamino)cyclopentyl]methylamino]methyl]phenoxy]acetonitrile
CID 78912493
2-[4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenoxy]acetonitrile
CID 62635400
2-[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenoxy]acetonitrile
CID 43220892
N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-yn-1-amine
CID 158554259
2-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60657586
2-[4-[[(2-fluorophenyl)methylamino]methyl]phenoxy]acetonitrile
CID 43221050
2-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenoxy]acetonitrile
CID 63821073
2-[4-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]acetonitrile
CID 43776316

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile (CID 43221239) is 2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile is C#CCNCc1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile?
The InChIKey is FXOPWLOFEKBIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-2-8-14-10-11-3-5-12(6-4-11)15-9-7-13/h1,3-6,14H,8-10H2.
What are the key properties of 2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile?
2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile has a molecular weight of 200.24 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 43221239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).