2-(3-tert-butyl-4-phenylmethoxyphenyl)acetonitrile

C19H21NO — CID 129322944

IUPAC2-(3-tert-butyl-4-phenylmethoxyphenyl)acetonitrile
SMILESCC(C)(C)c1cc(CC#N)ccc1OCc1ccccc1
InChIInChI=1S/C19H21NO/c1-19(2,3)17-13-15(11-12-20)9-10-18(17)21-14-16-7-5-4-6-8-16/h4-10,13H,11,14H2,1-3H3
InChIKeyBDNLAMFDEYUOPD-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.63
Rot. Bonds4

About 2-(3-tert-butyl-4-phenylmethoxyphenyl)acetonitrile

2-(3-tert-butyl-4-phenylmethoxyphenyl)acetonitrile (PubChem CID 129322944) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-(3-tert-butyl-4-phenylmethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-tert-butyl-4-phenylmethoxyphenyl)acetonitrile
PubChem CID129322944
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name2-(3-tert-butyl-4-phenylmethoxyphenyl)acetonitrile
SMILESCC(C)(C)c1cc(CC#N)ccc1OCc1ccccc1
InChIInChI=1S/C19H21NO/c1-19(2,3)17-13-15(11-12-20)9-10-18(17)21-14-16-7-5-4-6-8-16/h4-10,13H,11,14H2,1-3H3
InChIKeyBDNLAMFDEYUOPD-UHFFFAOYSA-N
XLogP4.63
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-4-phenylmethoxyphenyl)acetonitrile?
The IUPAC name of 2-(3-tert-butyl-4-phenylmethoxyphenyl)acetonitrile (CID 129322944) is 2-(3-tert-butyl-4-phenylmethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(3-tert-butyl-4-phenylmethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(3-tert-butyl-4-phenylmethoxyphenyl)acetonitrile is CC(C)(C)c1cc(CC#N)ccc1OCc1ccccc1.
What is the InChIKey of 2-(3-tert-butyl-4-phenylmethoxyphenyl)acetonitrile?
The InChIKey is BDNLAMFDEYUOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-19(2,3)17-13-15(11-12-20)9-10-18(17)21-14-16-7-5-4-6-8-16/h4-10,13H,11,14H2,1-3H3.
What are the key properties of 2-(3-tert-butyl-4-phenylmethoxyphenyl)acetonitrile?
2-(3-tert-butyl-4-phenylmethoxyphenyl)acetonitrile has a molecular weight of 279.38 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-4-phenylmethoxyphenyl)acetonitrile is sourced from PubChem (CID 129322944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).