4-ethoxy-3-propylbenzonitrile

C12H15NO — CID 142917142

IUPAC4-ethoxy-3-propylbenzonitrile
SMILESCCCc1cc(C#N)ccc1OCC
InChIInChI=1S/C12H15NO/c1-3-5-11-8-10(9-13)6-7-12(11)14-4-2/h6-8H,3-5H2,1-2H3
InChIKeyAHKFYCDAHOGCFR-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.91
Rot. Bonds4

About 4-ethoxy-3-propylbenzonitrile

4-ethoxy-3-propylbenzonitrile (PubChem CID 142917142) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 4-ethoxy-3-propylbenzonitrile.

Molecular Properties

Compound Name4-ethoxy-3-propylbenzonitrile
PubChem CID142917142
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name4-ethoxy-3-propylbenzonitrile
SMILESCCCc1cc(C#N)ccc1OCC
InChIInChI=1S/C12H15NO/c1-3-5-11-8-10(9-13)6-7-12(11)14-4-2/h6-8H,3-5H2,1-2H3
InChIKeyAHKFYCDAHOGCFR-UHFFFAOYSA-N
XLogP2.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethoxy-3-sulfanylbenzonitrile
CID 91874360
4-ethoxy-3-[2-[3-(methylamino)pyrrolidin-1-yl]ethyl]benzonitrile
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3-ethoxy-4-hexoxybenzonitrile
CID 20993567
4-(aminomethyl)-3-ethoxybenzonitrile;hydrochloride
CID 22476066
4-(methylamino)-3-propylbenzonitrile
CID 145178968
5-cyano-2-ethoxybenzoic acid
CID 51712745
3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile
CID 56529428
3-(2-bromoethyl)-4-methoxybenzonitrile
CID 174578296
3-ethoxy-4-(4-methylcyclohexyl)oxybenzonitrile
CID 64749862
3-ethoxy-4-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzonitrile
CID 60722210
3-ethoxy-4-[2-oxo-2-(4-propylphenyl)ethoxy]benzonitrile
CID 112784032
3-ethyl-4-phenylmethoxybenzonitrile
CID 56984010

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-propylbenzonitrile?
The IUPAC name of 4-ethoxy-3-propylbenzonitrile (CID 142917142) is 4-ethoxy-3-propylbenzonitrile.
What is the SMILES notation for 4-ethoxy-3-propylbenzonitrile?
The canonical SMILES for 4-ethoxy-3-propylbenzonitrile is CCCc1cc(C#N)ccc1OCC.
What is the InChIKey of 4-ethoxy-3-propylbenzonitrile?
The InChIKey is AHKFYCDAHOGCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-5-11-8-10(9-13)6-7-12(11)14-4-2/h6-8H,3-5H2,1-2H3.
What are the key properties of 4-ethoxy-3-propylbenzonitrile?
4-ethoxy-3-propylbenzonitrile has a molecular weight of 189.26 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-propylbenzonitrile is sourced from PubChem (CID 142917142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).