4-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]-2,2-dimethylbutanenitrile

C16H21FN2O — CID 107696474

IUPAC4-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1ccc(F)cc1CNC1CC1
InChIInChI=1S/C16H21FN2O/c1-16(2,11-18)7-8-20-15-6-3-13(17)9-12(15)10-19-14-4-5-14/h3,6,9,14,19H,4-5,7-8,10H2,1-2H3
InChIKeyYRHXBXRNIUGHAU-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.40
Rot. Bonds7

About 4-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]-2,2-dimethylbutanenitrile

4-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]-2,2-dimethylbutanenitrile (PubChem CID 107696474) has the molecular formula C16H21FN2O and a molecular weight of 276.35 g/mol. Its IUPAC name is 4-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]-2,2-dimethylbutanenitrile
PubChem CID107696474
Molecular FormulaC16H21FN2O
Molecular Weight276.35 g/mol
Exact Mass276.16
IUPAC Name4-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1ccc(F)cc1CNC1CC1
InChIInChI=1S/C16H21FN2O/c1-16(2,11-18)7-8-20-15-6-3-13(17)9-12(15)10-19-14-4-5-14/h3,6,9,14,19H,4-5,7-8,10H2,1-2H3
InChIKeyYRHXBXRNIUGHAU-UHFFFAOYSA-N
XLogP3.40
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]pentanenitrile
CID 107696379
N-[[5-fluoro-2-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine
CID 107696508
N-[[5-fluoro-2-[2-(trifluoromethoxy)ethoxy]phenyl]methyl]cyclopropanamine
CID 107696269
4-[[2-[(cyclopropylamino)methyl]-6-methyl-3-pyridinyl]oxy]-2,2-dimethylbutanenitrile
CID 79156387
3-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]propanamide
CID 107696299
tert-butyl N-[2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]ethyl]carbamate
CID 170985629
4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 65253440
4-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]-2,2-dimethylbutanenitrile
CID 65250053
N-[[2-(3,3-dimethylbutoxy)-5-methoxyphenyl]methyl]cyclopropanamine
CID 61481281
4-[2-(chloromethyl)-4-methylphenoxy]-2,2-dimethylbutanenitrile
CID 65253357
2-(3-cyano-3-methylbutoxy)-5-fluorobenzenesulfonamide
CID 82915040
4-[4-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65249827

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]-2,2-dimethylbutanenitrile (CID 107696474) is 4-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]-2,2-dimethylbutanenitrile is CC(C)(C#N)CCOc1ccc(F)cc1CNC1CC1.
What is the InChIKey of 4-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]-2,2-dimethylbutanenitrile?
The InChIKey is YRHXBXRNIUGHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-16(2,11-18)7-8-20-15-6-3-13(17)9-12(15)10-19-14-4-5-14/h3,6,9,14,19H,4-5,7-8,10H2,1-2H3.
What are the key properties of 4-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]-2,2-dimethylbutanenitrile?
4-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]-2,2-dimethylbutanenitrile has a molecular weight of 276.35 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 107696474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).