2-[(4-methoxyphenyl)methyl]pentanedinitrile

C13H14N2O — CID 177394761

IUPAC2-[(4-methoxyphenyl)methyl]pentanedinitrile
SMILESCOc1ccc(CC(C#N)CCC#N)cc1
InChIInChI=1S/C13H14N2O/c1-16-13-6-4-11(5-7-13)9-12(10-15)3-2-8-14/h4-7,12H,2-3,9H2,1H3
InChIKeyROFUYIKITOZPOB-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.68
Rot. Bonds5

About 2-[(4-methoxyphenyl)methyl]pentanedinitrile

2-[(4-methoxyphenyl)methyl]pentanedinitrile (PubChem CID 177394761) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]pentanedinitrile.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]pentanedinitrile
PubChem CID177394761
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name2-[(4-methoxyphenyl)methyl]pentanedinitrile
SMILESCOc1ccc(CC(C#N)CCC#N)cc1
InChIInChI=1S/C13H14N2O/c1-16-13-6-4-11(5-7-13)9-12(10-15)3-2-8-14/h4-7,12H,2-3,9H2,1H3
InChIKeyROFUYIKITOZPOB-UHFFFAOYSA-N
XLogP2.68
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methoxyphenyl)methyl]hexanenitrile
CID 132506369
5,5,5-trifluoro-2-[(4-methoxyphenyl)methyl]pentanenitrile
CID 139985627
dichloroplatinum;ethane;bis(3-(4-methoxyphenyl)propanenitrile)
CID 143736973
3-[2-(4-methoxyphenyl)ethylamino]propanenitrile
CID 43082695
2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 14412118
(2S)-2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 11788635
1-(4-methoxyphenyl)propane-2-thiol
CID 63272833
1-methoxy-4-[(2R)-2-methoxypropyl]benzene
CID 138984863
1-(4-methoxyphenyl)-N-methyldecan-2-amine
CID 63416962
(2S)-2-amino-3-(4-methoxyphenyl)propan-1-ol;hydrochloride
CID 131875869
2-(3-fluorophenyl)-3-(4-methoxyphenyl)propanenitrile
CID 82140744
2-[(4-methoxyphenyl)methyl]propane-1,3-diol
CID 11008852

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]pentanedinitrile?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]pentanedinitrile (CID 177394761) is 2-[(4-methoxyphenyl)methyl]pentanedinitrile.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]pentanedinitrile?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]pentanedinitrile is COc1ccc(CC(C#N)CCC#N)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]pentanedinitrile?
The InChIKey is ROFUYIKITOZPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-16-13-6-4-11(5-7-13)9-12(10-15)3-2-8-14/h4-7,12H,2-3,9H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]pentanedinitrile?
2-[(4-methoxyphenyl)methyl]pentanedinitrile has a molecular weight of 214.27 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]pentanedinitrile is sourced from PubChem (CID 177394761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).