2-[[(2,5-dimethoxyphenyl)methylamino]methyl]-3-methylbutanenitrile

C15H22N2O2 — CID 115254449

IUPAC2-[[(2,5-dimethoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
SMILESCOc1ccc(OC)c(CNCC(C#N)C(C)C)c1
InChIInChI=1S/C15H22N2O2/c1-11(2)13(8-16)10-17-9-12-7-14(18-3)5-6-15(12)19-4/h5-7,11,13,17H,9-10H2,1-4H3
InChIKeyAZYKZADFIHTDHK-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.59
Rot. Bonds7

About 2-[[(2,5-dimethoxyphenyl)methylamino]methyl]-3-methylbutanenitrile

2-[[(2,5-dimethoxyphenyl)methylamino]methyl]-3-methylbutanenitrile (PubChem CID 115254449) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-[[(2,5-dimethoxyphenyl)methylamino]methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[[(2,5-dimethoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
PubChem CID115254449
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name2-[[(2,5-dimethoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
SMILESCOc1ccc(OC)c(CNCC(C#N)C(C)C)c1
InChIInChI=1S/C15H22N2O2/c1-11(2)13(8-16)10-17-9-12-7-14(18-3)5-6-15(12)19-4/h5-7,11,13,17H,9-10H2,1-4H3
InChIKeyAZYKZADFIHTDHK-UHFFFAOYSA-N
XLogP2.59
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254453
2-[[(2-methoxyphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254514
1-[(2,5-dimethoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol
CID 111119235
2-[[(4-methoxy-2,5-dimethylphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254466
(1R)-1-(2,5-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylamino]ethanol
CID 94809006
(2S)-1-N-[(2,5-dimethoxyphenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
CID 28730363
1-[(2,5-dimethoxyphenyl)methylamino]propan-2-yl acetate
CID 82532880
1-[(2,5-dimethoxyphenyl)methylamino]pentan-2-ol
CID 111118852
1-[[(2,5-dimethoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242210
N-[(2,5-dimethoxyphenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115623243
4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
CID 83143462
N'-[(2,5-dimethoxyphenyl)methyl]-2,2-dimethylpropane-1,3-diamine
CID 115199991

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,5-dimethoxyphenyl)methylamino]methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[[(2,5-dimethoxyphenyl)methylamino]methyl]-3-methylbutanenitrile (CID 115254449) is 2-[[(2,5-dimethoxyphenyl)methylamino]methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[[(2,5-dimethoxyphenyl)methylamino]methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[[(2,5-dimethoxyphenyl)methylamino]methyl]-3-methylbutanenitrile is COc1ccc(OC)c(CNCC(C#N)C(C)C)c1.
What is the InChIKey of 2-[[(2,5-dimethoxyphenyl)methylamino]methyl]-3-methylbutanenitrile?
The InChIKey is AZYKZADFIHTDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11(2)13(8-16)10-17-9-12-7-14(18-3)5-6-15(12)19-4/h5-7,11,13,17H,9-10H2,1-4H3.
What are the key properties of 2-[[(2,5-dimethoxyphenyl)methylamino]methyl]-3-methylbutanenitrile?
2-[[(2,5-dimethoxyphenyl)methylamino]methyl]-3-methylbutanenitrile has a molecular weight of 262.35 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,5-dimethoxyphenyl)methylamino]methyl]-3-methylbutanenitrile is sourced from PubChem (CID 115254449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).