3-[4-(4-hydroxyphenyl)butan-2-ylamino]-2-methylpropanenitrile

C14H20N2O — CID 62646914

IUPAC3-[4-(4-hydroxyphenyl)butan-2-ylamino]-2-methylpropanenitrile
SMILESCC(C#N)CNC(C)CCc1ccc(O)cc1
InChIInChI=1S/C14H20N2O/c1-11(9-15)10-16-12(2)3-4-13-5-7-14(17)8-6-13/h5-8,11-12,16-17H,3-4,10H2,1-2H3
InChIKeyVFFXNKXNBUPDAC-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.46
Rot. Bonds6

About 3-[4-(4-hydroxyphenyl)butan-2-ylamino]-2-methylpropanenitrile

3-[4-(4-hydroxyphenyl)butan-2-ylamino]-2-methylpropanenitrile (PubChem CID 62646914) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-[4-(4-hydroxyphenyl)butan-2-ylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[4-(4-hydroxyphenyl)butan-2-ylamino]-2-methylpropanenitrile
PubChem CID62646914
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-[4-(4-hydroxyphenyl)butan-2-ylamino]-2-methylpropanenitrile
SMILESCC(C#N)CNC(C)CCc1ccc(O)cc1
InChIInChI=1S/C14H20N2O/c1-11(9-15)10-16-12(2)3-4-13-5-7-14(17)8-6-13/h5-8,11-12,16-17H,3-4,10H2,1-2H3
InChIKeyVFFXNKXNBUPDAC-UHFFFAOYSA-N
XLogP2.46
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[(3-ethyl-2-hydroxypentyl)amino]butyl]phenol
CID 104861989
4-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol
CID 54511815
4-[3-(2-methylpentylamino)butyl]phenol
CID 43746652
4-[3-(2-hydroxybutylamino)butyl]phenol
CID 113492026
4-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrobromide
CID 173443354
4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride
CID 14010333
4-[3-(2-methylsulfinylpropylamino)butyl]phenol
CID 113470908
4-[3-(3-methylbutylamino)butyl]phenol
CID 43193057
4-[3-[(4-methylphenyl)methylamino]butyl]phenol
CID 43196100
2-[4-(4-hydroxyphenyl)butan-2-ylamino]-N,N-dimethylacetamide
CID 43310878
4-[3-(5-methylhexylamino)butyl]phenol
CID 115324450
4-[3-(2,2,3-trimethylbutylamino)butyl]phenol
CID 102673404

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hydroxyphenyl)butan-2-ylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[4-(4-hydroxyphenyl)butan-2-ylamino]-2-methylpropanenitrile (CID 62646914) is 3-[4-(4-hydroxyphenyl)butan-2-ylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[4-(4-hydroxyphenyl)butan-2-ylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[4-(4-hydroxyphenyl)butan-2-ylamino]-2-methylpropanenitrile is CC(C#N)CNC(C)CCc1ccc(O)cc1.
What is the InChIKey of 3-[4-(4-hydroxyphenyl)butan-2-ylamino]-2-methylpropanenitrile?
The InChIKey is VFFXNKXNBUPDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-11(9-15)10-16-12(2)3-4-13-5-7-14(17)8-6-13/h5-8,11-12,16-17H,3-4,10H2,1-2H3.
What are the key properties of 3-[4-(4-hydroxyphenyl)butan-2-ylamino]-2-methylpropanenitrile?
3-[4-(4-hydroxyphenyl)butan-2-ylamino]-2-methylpropanenitrile has a molecular weight of 232.33 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hydroxyphenyl)butan-2-ylamino]-2-methylpropanenitrile is sourced from PubChem (CID 62646914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).