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

C13H18N2O2 — CID 28702633

IUPAC2-[(3,4-dimethoxyphenyl)methylamino]-2-methylpropanenitrile
SMILESCOc1ccc(CNC(C)(C)C#N)cc1OC
InChIInChI=1S/C13H18N2O2/c1-13(2,9-14)15-8-10-5-6-11(16-3)12(7-10)17-4/h5-7,15H,8H2,1-4H3
InChIKeyUQHBPHBOOFUCAZ-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.10
Rot. Bonds5

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

2-[(3,4-dimethoxyphenyl)methylamino]-2-methylpropanenitrile (PubChem CID 28702633) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methylamino]-2-methylpropanenitrile
PubChem CID28702633
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-[(3,4-dimethoxyphenyl)methylamino]-2-methylpropanenitrile
SMILESCOc1ccc(CNC(C)(C)C#N)cc1OC
InChIInChI=1S/C13H18N2O2/c1-13(2,9-14)15-8-10-5-6-11(16-3)12(7-10)17-4/h5-7,15H,8H2,1-4H3
InChIKeyUQHBPHBOOFUCAZ-UHFFFAOYSA-N
XLogP2.10
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylpropanenitrile
CID 115129256
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]propan-2-amine
CID 19868328
N-[(3,4-dimethoxyphenyl)methyl]-2-methylpentan-2-amine
CID 113234422
2-N-[(3,4-dimethoxyphenyl)methyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115132665
2-cyanopropan-2-yl-[2-(3,4-dimethoxyphenyl)ethyl]azanium
CID 7659355
(2R)-2-(chloromethylamino)-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile
CID 164554047
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717191
3-[(3,4-dimethoxyphenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 65265256
5-[2-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256732
2-(2,3-dihydro-1H-inden-5-ylmethylamino)-2-methylpropanenitrile
CID 115129260
3-[(3,4-dimethoxyphenyl)methylamino]pyridazine-4-carbonitrile
CID 80509293
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 60760640

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methylamino]-2-methylpropanenitrile?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methylamino]-2-methylpropanenitrile (CID 28702633) is 2-[(3,4-dimethoxyphenyl)methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methylamino]-2-methylpropanenitrile?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methylamino]-2-methylpropanenitrile is COc1ccc(CNC(C)(C)C#N)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methylamino]-2-methylpropanenitrile?
The InChIKey is UQHBPHBOOFUCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-13(2,9-14)15-8-10-5-6-11(16-3)12(7-10)17-4/h5-7,15H,8H2,1-4H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methylamino]-2-methylpropanenitrile?
2-[(3,4-dimethoxyphenyl)methylamino]-2-methylpropanenitrile has a molecular weight of 234.30 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 28702633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).