2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]phenyl]acetonitrile

C14H20N2O — CID 112589020

IUPAC2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]phenyl]acetonitrile
SMILESCC(C)(C)OCCNc1ccc(CC#N)cc1
InChIInChI=1S/C14H20N2O/c1-14(2,3)17-11-10-16-13-6-4-12(5-7-13)8-9-15/h4-7,16H,8,10-11H2,1-3H3
InChIKeyHCFVJACJPRQRSD-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.98
Rot. Bonds5

About 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]phenyl]acetonitrile

2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]phenyl]acetonitrile (PubChem CID 112589020) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]phenyl]acetonitrile
PubChem CID112589020
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]phenyl]acetonitrile
SMILESCC(C)(C)OCCNc1ccc(CC#N)cc1
InChIInChI=1S/C14H20N2O/c1-14(2,3)17-11-10-16-13-6-4-12(5-7-13)8-9-15/h4-7,16H,8,10-11H2,1-3H3
InChIKeyHCFVJACJPRQRSD-UHFFFAOYSA-N
XLogP2.98
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]phenyl]acetonitrile (CID 112589020) is 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]phenyl]acetonitrile is CC(C)(C)OCCNc1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]phenyl]acetonitrile?
The InChIKey is HCFVJACJPRQRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-14(2,3)17-11-10-16-13-6-4-12(5-7-13)8-9-15/h4-7,16H,8,10-11H2,1-3H3.
What are the key properties of 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]phenyl]acetonitrile?
2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]phenyl]acetonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]phenyl]acetonitrile is sourced from PubChem (CID 112589020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).