3-[(2,4-dimethoxyphenyl)methylamino]pentanenitrile

C14H20N2O2 — CID 62646215

IUPAC3-[(2,4-dimethoxyphenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1ccc(OC)cc1OC
InChIInChI=1S/C14H20N2O2/c1-4-12(7-8-15)16-10-11-5-6-13(17-2)9-14(11)18-3/h5-6,9,12,16H,4,7,10H2,1-3H3
InChIKeyKLLGNRYPIOWGHW-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.49
Rot. Bonds7

About 3-[(2,4-dimethoxyphenyl)methylamino]pentanenitrile

3-[(2,4-dimethoxyphenyl)methylamino]pentanenitrile (PubChem CID 62646215) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-[(2,4-dimethoxyphenyl)methylamino]pentanenitrile.

Molecular Properties

Compound Name3-[(2,4-dimethoxyphenyl)methylamino]pentanenitrile
PubChem CID62646215
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-[(2,4-dimethoxyphenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1ccc(OC)cc1OC
InChIInChI=1S/C14H20N2O2/c1-4-12(7-8-15)16-10-11-5-6-13(17-2)9-14(11)18-3/h5-6,9,12,16H,4,7,10H2,1-3H3
InChIKeyKLLGNRYPIOWGHW-UHFFFAOYSA-N
XLogP2.49
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-bromo-5-methoxyphenyl)methylamino]pentanenitrile
CID 113442362
3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile
CID 28728146
3-[(2,4-dichlorophenyl)methylamino]pentanenitrile
CID 62646740
ethyl 2-[(2,4-dimethoxyphenyl)methylamino]butanoate
CID 64669981
N-(cyanomethyl)-2-(2,4-dimethoxyphenyl)acetamide
CID 96660716
3-[(2,5-dimethoxyphenyl)methylamino]pentan-1-ol
CID 111449137
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]pentanenitrile
CID 62646746
4-methoxy-2-[(pentan-3-ylamino)methyl]phenol
CID 28611091
1-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]ethanamine
CID 43400133
2-[5-methoxy-2-(methylaminomethyl)phenoxy]acetonitrile
CID 61268341
N-(1-cyanobutan-2-yl)-4-methoxybenzenesulfonamide
CID 62647776
3-(2,4-dimethoxyphenyl)-3-hydroxypropanenitrile
CID 5163746

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethoxyphenyl)methylamino]pentanenitrile?
The IUPAC name of 3-[(2,4-dimethoxyphenyl)methylamino]pentanenitrile (CID 62646215) is 3-[(2,4-dimethoxyphenyl)methylamino]pentanenitrile.
What is the SMILES notation for 3-[(2,4-dimethoxyphenyl)methylamino]pentanenitrile?
The canonical SMILES for 3-[(2,4-dimethoxyphenyl)methylamino]pentanenitrile is CCC(CC#N)NCc1ccc(OC)cc1OC.
What is the InChIKey of 3-[(2,4-dimethoxyphenyl)methylamino]pentanenitrile?
The InChIKey is KLLGNRYPIOWGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-4-12(7-8-15)16-10-11-5-6-13(17-2)9-14(11)18-3/h5-6,9,12,16H,4,7,10H2,1-3H3.
What are the key properties of 3-[(2,4-dimethoxyphenyl)methylamino]pentanenitrile?
3-[(2,4-dimethoxyphenyl)methylamino]pentanenitrile has a molecular weight of 248.33 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethoxyphenyl)methylamino]pentanenitrile is sourced from PubChem (CID 62646215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).