2-[2-[(tert-butylamino)methyl]-4-methylphenoxy]acetonitrile

C14H20N2O — CID 63326558

IUPAC2-[2-[(tert-butylamino)methyl]-4-methylphenoxy]acetonitrile
SMILESCc1ccc(OCC#N)c(CNC(C)(C)C)c1
InChIInChI=1S/C14H20N2O/c1-11-5-6-13(17-8-7-15)12(9-11)10-16-14(2,3)4/h5-6,9,16H,8,10H2,1-4H3
InChIKeyXIDJKXKVYDBNCP-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.79
Rot. Bonds4

About 2-[2-[(tert-butylamino)methyl]-4-methylphenoxy]acetonitrile

2-[2-[(tert-butylamino)methyl]-4-methylphenoxy]acetonitrile (PubChem CID 63326558) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-[2-[(tert-butylamino)methyl]-4-methylphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(tert-butylamino)methyl]-4-methylphenoxy]acetonitrile
PubChem CID63326558
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name2-[2-[(tert-butylamino)methyl]-4-methylphenoxy]acetonitrile
SMILESCc1ccc(OCC#N)c(CNC(C)(C)C)c1
InChIInChI=1S/C14H20N2O/c1-11-5-6-13(17-8-7-15)12(9-11)10-16-14(2,3)4/h5-6,9,16H,8,10H2,1-4H3
InChIKeyXIDJKXKVYDBNCP-UHFFFAOYSA-N
XLogP2.79
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(ethylaminomethyl)-4-methylphenoxy]acetonitrile
CID 63323548
4-[2-[(tert-butylamino)methyl]-4-methylphenoxy]butan-1-ol
CID 63326937
1-[2-[(tert-butylamino)methyl]-4-methylphenoxy]propan-2-ol
CID 63326862
2-methyl-N-[[5-methyl-2-(2-methylsulfanylethoxy)phenyl]methyl]propan-2-amine
CID 113473409
N-[[2-(2-ethylbutoxy)-5-methylphenyl]methyl]-2-methylpropan-2-amine
CID 82925961
2-[2-(2-aminopropyl)-4-methylphenoxy]acetonitrile
CID 63326461
1-[2-[(tert-butylamino)methyl]-4-methylphenoxy]-2-methylbutan-2-ol
CID 114492105
2-[2-[(tert-butylamino)methyl]-5-methoxyphenoxy]acetonitrile
CID 63056618
2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]acetonitrile
CID 55146051
2-methyl-N-[[5-methyl-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]propan-2-amine
CID 82867095
2-[2-[(tert-butylamino)methyl]-4-methylphenoxy]propan-1-ol
CID 114266691
methyl 4-[2-[(tert-butylamino)methyl]-4-methylphenoxy]butanoate
CID 63326685

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(tert-butylamino)methyl]-4-methylphenoxy]acetonitrile?
The IUPAC name of 2-[2-[(tert-butylamino)methyl]-4-methylphenoxy]acetonitrile (CID 63326558) is 2-[2-[(tert-butylamino)methyl]-4-methylphenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(tert-butylamino)methyl]-4-methylphenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(tert-butylamino)methyl]-4-methylphenoxy]acetonitrile is Cc1ccc(OCC#N)c(CNC(C)(C)C)c1.
What is the InChIKey of 2-[2-[(tert-butylamino)methyl]-4-methylphenoxy]acetonitrile?
The InChIKey is XIDJKXKVYDBNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-11-5-6-13(17-8-7-15)12(9-11)10-16-14(2,3)4/h5-6,9,16H,8,10H2,1-4H3.
What are the key properties of 2-[2-[(tert-butylamino)methyl]-4-methylphenoxy]acetonitrile?
2-[2-[(tert-butylamino)methyl]-4-methylphenoxy]acetonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(tert-butylamino)methyl]-4-methylphenoxy]acetonitrile is sourced from PubChem (CID 63326558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).