2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile

C13H18N2O — CID 61324519

IUPAC2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile
SMILESCC(C)(C)CNc1ccc(OCC#N)cc1
InChIInChI=1S/C13H18N2O/c1-13(2,3)10-15-11-4-6-12(7-5-11)16-9-8-14/h4-7,15H,9-10H2,1-3H3
InChIKeyRKNNTUFSQPODFX-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.05
Rot. Bonds4

About 2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile

2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile (PubChem CID 61324519) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile
PubChem CID61324519
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile
SMILESCC(C)(C)CNc1ccc(OCC#N)cc1
InChIInChI=1S/C13H18N2O/c1-13(2,3)10-15-11-4-6-12(7-5-11)16-9-8-14/h4-7,15H,9-10H2,1-3H3
InChIKeyRKNNTUFSQPODFX-UHFFFAOYSA-N
XLogP3.05
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3-hydroxy-2,2-dimethylpropyl)amino]phenoxy]acetonitrile
CID 81413860
2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetonitrile
CID 22688446
tert-butyl N-[2-[4-(cyanomethoxy)anilino]ethyl]carbamate
CID 115628902
2-[4-[(3-methoxy-3-methylbutan-2-yl)amino]phenoxy]acetonitrile
CID 114228123
2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile
CID 43769041
2-[4-(heptan-4-ylamino)phenoxy]acetonitrile
CID 28653352
2-[4-[(6-bromo-2-pyridinyl)methylamino]phenoxy]acetonitrile
CID 112581828
2-[4-[(1-ethylpyrrol-3-yl)methylamino]phenoxy]acetonitrile
CID 66399036
N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline
CID 20786173
2-[4-[(3,4,5-trifluorophenyl)methylamino]phenoxy]acetonitrile
CID 63051864
2-[4-[(1-ethylpyrrol-2-yl)methylamino]phenoxy]acetonitrile
CID 66410714
N-[4-(cyanomethoxy)phenyl]-2-methyl-2-phenylpropanamide
CID 24654714

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile?
The IUPAC name of 2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile (CID 61324519) is 2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile?
The canonical SMILES for 2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile is CC(C)(C)CNc1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile?
The InChIKey is RKNNTUFSQPODFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-13(2,3)10-15-11-4-6-12(7-5-11)16-9-8-14/h4-7,15H,9-10H2,1-3H3.
What are the key properties of 2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile?
2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile has a molecular weight of 218.30 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile is sourced from PubChem (CID 61324519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).