6-[3-(aminomethyl)phenoxy]-2,2-dimethylhexanenitrile

C15H22N2O — CID 106708751

IUPAC6-[3-(aminomethyl)phenoxy]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1cccc(CN)c1
InChIInChI=1S/C15H22N2O/c1-15(2,12-17)8-3-4-9-18-14-7-5-6-13(10-14)11-16/h5-7,10H,3-4,8-9,11,16H2,1-2H3
InChIKeyAYFUUTGMNMOECM-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.24
Rot. Bonds7

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

6-[3-(aminomethyl)phenoxy]-2,2-dimethylhexanenitrile (PubChem CID 106708751) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 6-[3-(aminomethyl)phenoxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[3-(aminomethyl)phenoxy]-2,2-dimethylhexanenitrile
PubChem CID106708751
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name6-[3-(aminomethyl)phenoxy]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1cccc(CN)c1
InChIInChI=1S/C15H22N2O/c1-15(2,12-17)8-3-4-9-18-14-7-5-6-13(10-14)11-16/h5-7,10H,3-4,8-9,11,16H2,1-2H3
InChIKeyAYFUUTGMNMOECM-UHFFFAOYSA-N
XLogP3.24
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.24
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

5-[3-(chloromethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255992
6-(3-tert-butylphenoxy)-2,2-dimethylhexanenitrile
CID 106710429
6-[3-[(cyclopropylamino)methyl]phenoxy]-2,2-dimethylhexanenitrile
CID 106708779
6-[3-[(1R)-1-aminoethyl]phenoxy]-2,2-dimethylhexanenitrile
CID 106708838
5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile
CID 65257601
2,2-dimethyl-5-(3-methylphenoxy)pentanenitrile
CID 65255390
5-(3-fluorophenoxy)-2,2-dimethylpentanenitrile
CID 65255391
2,2-dimethyl-6-naphthalen-2-yloxyhexanenitrile
CID 106710365
5-[3-(1-aminoethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256729
6-(4-aminophenoxy)-2,2-dimethylhexanenitrile
CID 106708279
2,2-dimethyl-6-(2-phenoxyethoxy)hexanenitrile
CID 106710375
2,2-dimethyl-4-(3-methylphenoxy)butanenitrile
CID 65251929

Frequently Asked Questions

What is the IUPAC name of 6-[3-(aminomethyl)phenoxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[3-(aminomethyl)phenoxy]-2,2-dimethylhexanenitrile (CID 106708751) is 6-[3-(aminomethyl)phenoxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[3-(aminomethyl)phenoxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[3-(aminomethyl)phenoxy]-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCOc1cccc(CN)c1.
What is the InChIKey of 6-[3-(aminomethyl)phenoxy]-2,2-dimethylhexanenitrile?
The InChIKey is AYFUUTGMNMOECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-15(2,12-17)8-3-4-9-18-14-7-5-6-13(10-14)11-16/h5-7,10H,3-4,8-9,11,16H2,1-2H3.
What are the key properties of 6-[3-(aminomethyl)phenoxy]-2,2-dimethylhexanenitrile?
6-[3-(aminomethyl)phenoxy]-2,2-dimethylhexanenitrile has a molecular weight of 246.35 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(aminomethyl)phenoxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106708751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).