2-[2-[(tert-butylamino)methyl]-5-methoxyphenoxy]acetonitrile

C14H20N2O2 — CID 63056618

IUPAC2-[2-[(tert-butylamino)methyl]-5-methoxyphenoxy]acetonitrile
SMILESCOc1ccc(CNC(C)(C)C)c(OCC#N)c1
InChIInChI=1S/C14H20N2O2/c1-14(2,3)16-10-11-5-6-12(17-4)9-13(11)18-8-7-15/h5-6,9,16H,8,10H2,1-4H3
InChIKeyODYSGZPXXJPPPO-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.49
Rot. Bonds5

About 2-[2-[(tert-butylamino)methyl]-5-methoxyphenoxy]acetonitrile

2-[2-[(tert-butylamino)methyl]-5-methoxyphenoxy]acetonitrile (PubChem CID 63056618) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[2-[(tert-butylamino)methyl]-5-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(tert-butylamino)methyl]-5-methoxyphenoxy]acetonitrile
PubChem CID63056618
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-[2-[(tert-butylamino)methyl]-5-methoxyphenoxy]acetonitrile
SMILESCOc1ccc(CNC(C)(C)C)c(OCC#N)c1
InChIInChI=1S/C14H20N2O2/c1-14(2,3)16-10-11-5-6-12(17-4)9-13(11)18-8-7-15/h5-6,9,16H,8,10H2,1-4H3
InChIKeyODYSGZPXXJPPPO-UHFFFAOYSA-N
XLogP2.49
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-methoxy-2-(methylaminomethyl)phenoxy]acetonitrile
CID 61268341
N-[[4-methoxy-2-(2-methoxyethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63058315
N-[[4-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63056447
N-[[4-methoxy-2-(2-methylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63056628
N-[[4-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 55148561
N-[[2-(3-fluoropropoxy)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 81107025
N-[[4-methoxy-2-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63056468
N-[[4-methoxy-2-(2-methylpentoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63485491
2-[2-[(tert-butylamino)methyl]-4-methylphenoxy]acetonitrile
CID 63326558
N-[(2-cyclohexyloxy-4-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 63056453
2-[2-(ethylaminomethyl)-4-methoxyphenoxy]acetonitrile
CID 60878332
N-[[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 115978954

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(tert-butylamino)methyl]-5-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[2-[(tert-butylamino)methyl]-5-methoxyphenoxy]acetonitrile (CID 63056618) is 2-[2-[(tert-butylamino)methyl]-5-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(tert-butylamino)methyl]-5-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(tert-butylamino)methyl]-5-methoxyphenoxy]acetonitrile is COc1ccc(CNC(C)(C)C)c(OCC#N)c1.
What is the InChIKey of 2-[2-[(tert-butylamino)methyl]-5-methoxyphenoxy]acetonitrile?
The InChIKey is ODYSGZPXXJPPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,3)16-10-11-5-6-12(17-4)9-13(11)18-8-7-15/h5-6,9,16H,8,10H2,1-4H3.
What are the key properties of 2-[2-[(tert-butylamino)methyl]-5-methoxyphenoxy]acetonitrile?
2-[2-[(tert-butylamino)methyl]-5-methoxyphenoxy]acetonitrile has a molecular weight of 248.33 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(tert-butylamino)methyl]-5-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 63056618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).