4-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-ynenitrile

C14H15NO — CID 170475377

IUPAC4-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-ynenitrile
SMILESCC(C)(C)Oc1ccc(C#CCC#N)cc1
InChIInChI=1S/C14H15NO/c1-14(2,3)16-13-9-7-12(8-10-13)6-4-5-11-15/h7-10H,5H2,1-3H3
InChIKeyLBDRWAMWRRUQNJ-UHFFFAOYSA-N
MW213.28 g/mol
LogP3.13
Rot. Bonds1

About 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-ynenitrile

4-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-ynenitrile (PubChem CID 170475377) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-ynenitrile.

Molecular Properties

Compound Name4-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-ynenitrile
PubChem CID170475377
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name4-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-ynenitrile
SMILESCC(C)(C)Oc1ccc(C#CCC#N)cc1
InChIInChI=1S/C14H15NO/c1-14(2,3)16-13-9-7-12(8-10-13)6-4-5-11-15/h7-10H,5H2,1-3H3
InChIKeyLBDRWAMWRRUQNJ-UHFFFAOYSA-N
XLogP3.13
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile
CID 170475373
3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-yne-1-thiol
CID 169487118
4-(4-tert-butylphenyl)but-3-ynenitrile
CID 170475038
1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene
CID 146002768
1-[3-(1-ethoxyethoxy)prop-1-ynyl]-4-[(2-methylpropan-2-yl)oxy]benzene
CID 146002740
1-methoxy-4-[5-[4-(trifluoromethoxy)phenyl]penta-1,4-diynyl]benzene
CID 144581648
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol
CID 146002747
4-(3,4-dimethoxyphenyl)but-3-ynenitrile
CID 170475083
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-yn-2-ol
CID 146002748
ethyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-ynoate
CID 146002754
ethyl 4-(3-cyanoprop-1-ynyl)benzoate
CID 170475928
4-(2-cyanopropan-2-yloxy)benzonitrile
CID 117052675

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-ynenitrile?
The IUPAC name of 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-ynenitrile (CID 170475377) is 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-ynenitrile.
What is the SMILES notation for 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-ynenitrile?
The canonical SMILES for 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-ynenitrile is CC(C)(C)Oc1ccc(C#CCC#N)cc1.
What is the InChIKey of 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-ynenitrile?
The InChIKey is LBDRWAMWRRUQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-14(2,3)16-13-9-7-12(8-10-13)6-4-5-11-15/h7-10H,5H2,1-3H3.
What are the key properties of 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-ynenitrile?
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-ynenitrile has a molecular weight of 213.28 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methylpropan-2-yl)oxy]phenyl]but-3-ynenitrile is sourced from PubChem (CID 170475377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).