2-[4-(2-aminobutyl)-2,6-dimethylphenoxy]acetonitrile

C14H20N2O — CID 54930389

IUPAC2-[4-(2-aminobutyl)-2,6-dimethylphenoxy]acetonitrile
SMILESCCC(N)Cc1cc(C)c(OCC#N)c(C)c1
InChIInChI=1S/C14H20N2O/c1-4-13(16)9-12-7-10(2)14(11(3)8-12)17-6-5-15/h7-8,13H,4,6,9,16H2,1-3H3
InChIKeyBOVTVYJMPZRYDY-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.49
Rot. Bonds5

About 2-[4-(2-aminobutyl)-2,6-dimethylphenoxy]acetonitrile

2-[4-(2-aminobutyl)-2,6-dimethylphenoxy]acetonitrile (PubChem CID 54930389) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-[4-(2-aminobutyl)-2,6-dimethylphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-aminobutyl)-2,6-dimethylphenoxy]acetonitrile
PubChem CID54930389
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name2-[4-(2-aminobutyl)-2,6-dimethylphenoxy]acetonitrile
SMILESCCC(N)Cc1cc(C)c(OCC#N)c(C)c1
InChIInChI=1S/C14H20N2O/c1-4-13(16)9-12-7-10(2)14(11(3)8-12)17-6-5-15/h7-8,13H,4,6,9,16H2,1-3H3
InChIKeyBOVTVYJMPZRYDY-UHFFFAOYSA-N
XLogP2.49
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(2-aminobutyl)-2,6-dimethylphenoxy]butanenitrile
CID 54930345
1-(4-but-2-ynoxy-3,5-dimethylphenyl)butan-2-amine
CID 62311991
1-(3,5-dimethyl-4-propoxyphenyl)butan-2-amine;hydrochloride
CID 170890397
1-[4-(2-fluoroethoxy)-3,5-dimethylphenyl]butan-2-amine
CID 80695276
3-[4-(2-aminobutyl)-2,6-dimethylphenoxy]propanamide
CID 60907081
1-[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]butan-2-amine
CID 60915943
2-[4-(2-aminobutyl)-2,6-dimethylphenoxy]-N-methylacetamide
CID 54930344
2-[2,6-dimethyl-4-[(propan-2-ylamino)methyl]phenoxy]acetonitrile
CID 60880056
1-[3,5-dimethyl-4-(thiophen-2-ylmethoxy)phenyl]butan-2-amine
CID 60907942
1-[3,5-dimethyl-4-[(5-methyloxolan-2-yl)methoxy]phenyl]butan-2-amine
CID 103136573
2-[2-(2-aminobutyl)-6-chlorophenoxy]acetonitrile
CID 112615753
2-[4-(2-aminobutyl)-2,6-dimethylphenoxy]propanamide
CID 54930392

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminobutyl)-2,6-dimethylphenoxy]acetonitrile?
The IUPAC name of 2-[4-(2-aminobutyl)-2,6-dimethylphenoxy]acetonitrile (CID 54930389) is 2-[4-(2-aminobutyl)-2,6-dimethylphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-(2-aminobutyl)-2,6-dimethylphenoxy]acetonitrile?
The canonical SMILES for 2-[4-(2-aminobutyl)-2,6-dimethylphenoxy]acetonitrile is CCC(N)Cc1cc(C)c(OCC#N)c(C)c1.
What is the InChIKey of 2-[4-(2-aminobutyl)-2,6-dimethylphenoxy]acetonitrile?
The InChIKey is BOVTVYJMPZRYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-4-13(16)9-12-7-10(2)14(11(3)8-12)17-6-5-15/h7-8,13H,4,6,9,16H2,1-3H3.
What are the key properties of 2-[4-(2-aminobutyl)-2,6-dimethylphenoxy]acetonitrile?
2-[4-(2-aminobutyl)-2,6-dimethylphenoxy]acetonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminobutyl)-2,6-dimethylphenoxy]acetonitrile is sourced from PubChem (CID 54930389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).