2-[4-[(3-hydroxy-2,2-dimethylpropyl)amino]phenoxy]acetonitrile

C13H18N2O2 — CID 81413860

IUPAC2-[4-[(3-hydroxy-2,2-dimethylpropyl)amino]phenoxy]acetonitrile
SMILESCC(C)(CO)CNc1ccc(OCC#N)cc1
InChIInChI=1S/C13H18N2O2/c1-13(2,10-16)9-15-11-3-5-12(6-4-11)17-8-7-14/h3-6,15-16H,8-10H2,1-2H3
InChIKeyCLFLZVFOSKPWKX-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.02
Rot. Bonds6

About 2-[4-[(3-hydroxy-2,2-dimethylpropyl)amino]phenoxy]acetonitrile

2-[4-[(3-hydroxy-2,2-dimethylpropyl)amino]phenoxy]acetonitrile (PubChem CID 81413860) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-[4-[(3-hydroxy-2,2-dimethylpropyl)amino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3-hydroxy-2,2-dimethylpropyl)amino]phenoxy]acetonitrile
PubChem CID81413860
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-[4-[(3-hydroxy-2,2-dimethylpropyl)amino]phenoxy]acetonitrile
SMILESCC(C)(CO)CNc1ccc(OCC#N)cc1
InChIInChI=1S/C13H18N2O2/c1-13(2,10-16)9-15-11-3-5-12(6-4-11)17-8-7-14/h3-6,15-16H,8-10H2,1-2H3
InChIKeyCLFLZVFOSKPWKX-UHFFFAOYSA-N
XLogP2.02
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile
CID 61324519
tert-butyl N-[2-[4-(cyanomethoxy)anilino]ethyl]carbamate
CID 115628902
3-(4-bromoanilino)-2,2-dimethylpropan-1-ol
CID 81414174
2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile
CID 43769041
2-[4-[(3-methoxy-3-methylbutan-2-yl)amino]phenoxy]acetonitrile
CID 114228123
N-[4-(cyanomethoxy)phenyl]-2-methyl-2-phenylpropanamide
CID 24654714
2-[4-[(2-hydroxy-5-methylphenyl)methylamino]phenoxy]acetonitrile
CID 63323564
2-[4-[(4-nitrophenyl)methylamino]phenoxy]acetonitrile
CID 28653376
2-[4-(heptan-4-ylamino)phenoxy]acetonitrile
CID 28653352
2-[4-[(1-ethylpyrrol-3-yl)methylamino]phenoxy]acetonitrile
CID 66399036
2-[4-[(2-chloro-6-hydroxyphenyl)methylamino]phenoxy]acetonitrile
CID 78964633
2-[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenoxy]acetonitrile
CID 43220892

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-hydroxy-2,2-dimethylpropyl)amino]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(3-hydroxy-2,2-dimethylpropyl)amino]phenoxy]acetonitrile (CID 81413860) is 2-[4-[(3-hydroxy-2,2-dimethylpropyl)amino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(3-hydroxy-2,2-dimethylpropyl)amino]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(3-hydroxy-2,2-dimethylpropyl)amino]phenoxy]acetonitrile is CC(C)(CO)CNc1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[(3-hydroxy-2,2-dimethylpropyl)amino]phenoxy]acetonitrile?
The InChIKey is CLFLZVFOSKPWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-13(2,10-16)9-15-11-3-5-12(6-4-11)17-8-7-14/h3-6,15-16H,8-10H2,1-2H3.
What are the key properties of 2-[4-[(3-hydroxy-2,2-dimethylpropyl)amino]phenoxy]acetonitrile?
2-[4-[(3-hydroxy-2,2-dimethylpropyl)amino]phenoxy]acetonitrile has a molecular weight of 234.30 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-hydroxy-2,2-dimethylpropyl)amino]phenoxy]acetonitrile is sourced from PubChem (CID 81413860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).