6-[3-[(cyclopropylamino)methyl]phenoxy]-2,2-dimethylhexanenitrile

C18H26N2O — CID 106708779

IUPAC6-[3-[(cyclopropylamino)methyl]phenoxy]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1cccc(CNC2CC2)c1
InChIInChI=1S/C18H26N2O/c1-18(2,14-19)10-3-4-11-21-17-7-5-6-15(12-17)13-20-16-8-9-16/h5-7,12,16,20H,3-4,8-11,13H2,1-2H3
InChIKeyFXXAOKROOVWJLR-UHFFFAOYSA-N
MW286.42 g/mol
LogP4.04
Rot. Bonds9

About 6-[3-[(cyclopropylamino)methyl]phenoxy]-2,2-dimethylhexanenitrile

6-[3-[(cyclopropylamino)methyl]phenoxy]-2,2-dimethylhexanenitrile (PubChem CID 106708779) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 6-[3-[(cyclopropylamino)methyl]phenoxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[3-[(cyclopropylamino)methyl]phenoxy]-2,2-dimethylhexanenitrile
PubChem CID106708779
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name6-[3-[(cyclopropylamino)methyl]phenoxy]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1cccc(CNC2CC2)c1
InChIInChI=1S/C18H26N2O/c1-18(2,14-19)10-3-4-11-21-17-7-5-6-15(12-17)13-20-16-8-9-16/h5-7,12,16,20H,3-4,8-11,13H2,1-2H3
InChIKeyFXXAOKROOVWJLR-UHFFFAOYSA-N
XLogP4.04
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(aminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708751
N-[(3-hexoxyphenyl)methyl]cyclopentanamine
CID 54850259
5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255992
6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile
CID 106710429
N-[[3-(3-methylbut-3-enoxy)phenyl]methyl]cyclopropanamine
CID 114471432
N-[[3-(2-phenylethoxy)phenyl]methyl]cyclopropanamine
CID 39366699
2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile
CID 65255390
methyl 4-[3-[(cyclopropylamino)methyl]phenoxy]butanoate
CID 60881675
N-[(3-propoxyphenyl)methyl]cycloheptanamine
CID 29222103
N-[[3-(2-ethylsulfonylethoxy)phenyl]methyl]cyclopropanamine
CID 43807424
5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile
CID 65255391
4-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]-2,2-dimethylbutanenitrile
CID 65250053

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(cyclopropylamino)methyl]phenoxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[3-[(cyclopropylamino)methyl]phenoxy]-2,2-dimethylhexanenitrile (CID 106708779) is 6-[3-[(cyclopropylamino)methyl]phenoxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[3-[(cyclopropylamino)methyl]phenoxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[3-[(cyclopropylamino)methyl]phenoxy]-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCOc1cccc(CNC2CC2)c1.
What is the InChIKey of 6-[3-[(cyclopropylamino)methyl]phenoxy]-2,2-dimethylhexanenitrile?
The InChIKey is FXXAOKROOVWJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-18(2,14-19)10-3-4-11-21-17-7-5-6-15(12-17)13-20-16-8-9-16/h5-7,12,16,20H,3-4,8-11,13H2,1-2H3.
What are the key properties of 6-[3-[(cyclopropylamino)methyl]phenoxy]-2,2-dimethylhexanenitrile?
6-[3-[(cyclopropylamino)methyl]phenoxy]-2,2-dimethylhexanenitrile has a molecular weight of 286.42 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(cyclopropylamino)methyl]phenoxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106708779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).