2-[2-[3-methyl-2-[(2-methylpropylamino)methyl]but-1-enyl]phenoxy]acetonitrile

C18H26N2O — CID 79342683

IUPAC2-[2-[3-methyl-2-[(2-methylpropylamino)methyl]but-1-enyl]phenoxy]acetonitrile
SMILESCC(C)CNCC(=Cc1ccccc1OCC#N)C(C)C
InChIInChI=1S/C18H26N2O/c1-14(2)12-20-13-17(15(3)4)11-16-7-5-6-8-18(16)21-10-9-19/h5-8,11,14-15,20H,10,12-13H2,1-4H3
InChIKeyXEFFABQJEWTZQV-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.87
Rot. Bonds8

About 2-[2-[3-methyl-2-[(2-methylpropylamino)methyl]but-1-enyl]phenoxy]acetonitrile

2-[2-[3-methyl-2-[(2-methylpropylamino)methyl]but-1-enyl]phenoxy]acetonitrile (PubChem CID 79342683) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-[2-[3-methyl-2-[(2-methylpropylamino)methyl]but-1-enyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[3-methyl-2-[(2-methylpropylamino)methyl]but-1-enyl]phenoxy]acetonitrile
PubChem CID79342683
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name2-[2-[3-methyl-2-[(2-methylpropylamino)methyl]but-1-enyl]phenoxy]acetonitrile
SMILESCC(C)CNCC(=Cc1ccccc1OCC#N)C(C)C
InChIInChI=1S/C18H26N2O/c1-14(2)12-20-13-17(15(3)4)11-16-7-5-6-8-18(16)21-10-9-19/h5-8,11,14-15,20H,10,12-13H2,1-4H3
InChIKeyXEFFABQJEWTZQV-UHFFFAOYSA-N
XLogP3.87
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-methyl-2-[(2-methylpropylamino)methyl]but-1-enyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[3-methyl-2-[(2-methylpropylamino)methyl]but-1-enyl]phenoxy]acetonitrile (CID 79342683) is 2-[2-[3-methyl-2-[(2-methylpropylamino)methyl]but-1-enyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[3-methyl-2-[(2-methylpropylamino)methyl]but-1-enyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[3-methyl-2-[(2-methylpropylamino)methyl]but-1-enyl]phenoxy]acetonitrile is CC(C)CNCC(=Cc1ccccc1OCC#N)C(C)C.
What is the InChIKey of 2-[2-[3-methyl-2-[(2-methylpropylamino)methyl]but-1-enyl]phenoxy]acetonitrile?
The InChIKey is XEFFABQJEWTZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-14(2)12-20-13-17(15(3)4)11-16-7-5-6-8-18(16)21-10-9-19/h5-8,11,14-15,20H,10,12-13H2,1-4H3.
What are the key properties of 2-[2-[3-methyl-2-[(2-methylpropylamino)methyl]but-1-enyl]phenoxy]acetonitrile?
2-[2-[3-methyl-2-[(2-methylpropylamino)methyl]but-1-enyl]phenoxy]acetonitrile has a molecular weight of 286.42 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-methyl-2-[(2-methylpropylamino)methyl]but-1-enyl]phenoxy]acetonitrile is sourced from PubChem (CID 79342683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).