2-[3-[(4-propan-2-ylphenyl)methylamino]phenoxy]acetonitrile

C18H20N2O — CID 43721163

IUPAC2-[3-[(4-propan-2-ylphenyl)methylamino]phenoxy]acetonitrile
SMILESCC(C)c1ccc(CNc2cccc(OCC#N)c2)cc1
InChIInChI=1S/C18H20N2O/c1-14(2)16-8-6-15(7-9-16)13-20-17-4-3-5-18(12-17)21-11-10-19/h3-9,12,14,20H,11,13H2,1-2H3
InChIKeyCWTPJMMFRCEVTK-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.32
Rot. Bonds6

About 2-[3-[(4-propan-2-ylphenyl)methylamino]phenoxy]acetonitrile

2-[3-[(4-propan-2-ylphenyl)methylamino]phenoxy]acetonitrile (PubChem CID 43721163) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-[3-[(4-propan-2-ylphenyl)methylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(4-propan-2-ylphenyl)methylamino]phenoxy]acetonitrile
PubChem CID43721163
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-[3-[(4-propan-2-ylphenyl)methylamino]phenoxy]acetonitrile
SMILESCC(C)c1ccc(CNc2cccc(OCC#N)c2)cc1
InChIInChI=1S/C18H20N2O/c1-14(2)16-8-6-15(7-9-16)13-20-17-4-3-5-18(12-17)21-11-10-19/h3-9,12,14,20H,11,13H2,1-2H3
InChIKeyCWTPJMMFRCEVTK-UHFFFAOYSA-N
XLogP4.32
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(4-propan-2-ylanilino)methyl]phenoxy]acetonitrile
CID 43760546
2-[3-[(3,4-dimethylphenyl)methylamino]phenoxy]acetonitrile
CID 43786086
3-heptoxy-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 54802418
2-[3-[(3,4-dihydroxyphenyl)methylamino]phenoxy]acetonitrile
CID 43721156
2-[3-[(3-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43770960
2-[3-[(4-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764258
2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile
CID 43784672
2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile
CID 43786394
N-[(4-chlorophenyl)methyl]-3-(2-methylpropoxy)aniline
CID 54800055
2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile
CID 43721151
2-[3-(pyrimidin-4-ylmethylamino)phenoxy]acetonitrile
CID 62749072
2-[3-[(5-methylfuran-2-yl)methylamino]phenoxy]acetonitrile
CID 43721153

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-propan-2-ylphenyl)methylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(4-propan-2-ylphenyl)methylamino]phenoxy]acetonitrile (CID 43721163) is 2-[3-[(4-propan-2-ylphenyl)methylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(4-propan-2-ylphenyl)methylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(4-propan-2-ylphenyl)methylamino]phenoxy]acetonitrile is CC(C)c1ccc(CNc2cccc(OCC#N)c2)cc1.
What is the InChIKey of 2-[3-[(4-propan-2-ylphenyl)methylamino]phenoxy]acetonitrile?
The InChIKey is CWTPJMMFRCEVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-14(2)16-8-6-15(7-9-16)13-20-17-4-3-5-18(12-17)21-11-10-19/h3-9,12,14,20H,11,13H2,1-2H3.
What are the key properties of 2-[3-[(4-propan-2-ylphenyl)methylamino]phenoxy]acetonitrile?
2-[3-[(4-propan-2-ylphenyl)methylamino]phenoxy]acetonitrile has a molecular weight of 280.37 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-propan-2-ylphenyl)methylamino]phenoxy]acetonitrile is sourced from PubChem (CID 43721163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).