2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetonitrile

C16H23NO — CID 22688446

IUPAC2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetonitrile
SMILESCC(C)(C)CC(C)(C)c1ccc(OCC#N)cc1
InChIInChI=1S/C16H23NO/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9H,11-12H2,1-5H3
InChIKeyFRTYQHCZWPMNLE-UHFFFAOYSA-N
MW245.37 g/mol
LogP4.30
Rot. Bonds4

About 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetonitrile

2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetonitrile (PubChem CID 22688446) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetonitrile
PubChem CID22688446
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetonitrile
SMILESCC(C)(C)CC(C)(C)c1ccc(OCC#N)cc1
InChIInChI=1S/C16H23NO/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9H,11-12H2,1-5H3
InChIKeyFRTYQHCZWPMNLE-UHFFFAOYSA-N
XLogP4.30
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanenitrile
CID 43367422
ethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate
CID 144516438
2-[4-(2,2-dimethylpropylamino)phenoxy]acetonitrile
CID 61324519
1-[2-(2-iodoethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 130452071
1-phosphorosooxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 174932770
1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one
CID 43411675
1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 63499116
potassium trifluoro-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]methyl]boranuide
CID 63703366
1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 139243319
sodium;boranuide;1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 139243325
3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 16778263
N-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine
CID 19818977

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetonitrile?
The IUPAC name of 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetonitrile (CID 22688446) is 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetonitrile?
The canonical SMILES for 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetonitrile is CC(C)(C)CC(C)(C)c1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetonitrile?
The InChIKey is FRTYQHCZWPMNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9H,11-12H2,1-5H3.
What are the key properties of 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetonitrile?
2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetonitrile has a molecular weight of 245.37 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetonitrile is sourced from PubChem (CID 22688446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).