2-[amino-(4,5-dimethoxy-2-methylphenyl)methyl]-3-methylbutanenitrile

C15H22N2O2 — CID 116946360

IUPAC2-[amino-(4,5-dimethoxy-2-methylphenyl)methyl]-3-methylbutanenitrile
SMILESCOc1cc(C)c(C(N)C(C#N)C(C)C)cc1OC
InChIInChI=1S/C15H22N2O2/c1-9(2)12(8-16)15(17)11-7-14(19-5)13(18-4)6-10(11)3/h6-7,9,12,15H,17H2,1-5H3
InChIKeyKWAHUSKBPDOCSQ-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.81
Rot. Bonds5

About 2-[amino-(4,5-dimethoxy-2-methylphenyl)methyl]-3-methylbutanenitrile

2-[amino-(4,5-dimethoxy-2-methylphenyl)methyl]-3-methylbutanenitrile (PubChem CID 116946360) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-[amino-(4,5-dimethoxy-2-methylphenyl)methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[amino-(4,5-dimethoxy-2-methylphenyl)methyl]-3-methylbutanenitrile
PubChem CID116946360
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name2-[amino-(4,5-dimethoxy-2-methylphenyl)methyl]-3-methylbutanenitrile
SMILESCOc1cc(C)c(C(N)C(C#N)C(C)C)cc1OC
InChIInChI=1S/C15H22N2O2/c1-9(2)12(8-16)15(17)11-7-14(19-5)13(18-4)6-10(11)3/h6-7,9,12,15H,17H2,1-5H3
InChIKeyKWAHUSKBPDOCSQ-UHFFFAOYSA-N
XLogP2.81
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[amino-(5-bromo-2-methylphenyl)methyl]-3-methylbutanenitrile
CID 116946388
2-[amino-(5-ethyl-2-methoxyphenyl)methyl]-3-methylbutanenitrile
CID 116946337
[5-[1-(5-cyanato-4-methoxy-2-methylphenyl)ethyl]-2-methoxy-4-methylphenyl] cyanate
CID 138514493
2-[amino-(2-chloro-4-methoxyphenyl)methyl]-3-methylbutanenitrile
CID 116946359
(1S,2R)-1-amino-1-(2-bromo-4,5-dimethoxyphenyl)propan-2-ol
CID 171266626
2-amino-2-(5-chloro-4-methoxy-2-methylphenyl)acetonitrile
CID 116851014
2-chloro-1-(4,5-dimethoxy-2-methylphenyl)propan-1-ol
CID 116863696
3-amino-3-(4-methoxy-2,5-dimethylphenyl)-2-methylpropanoic acid
CID 116938026
(1R)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine
CID 59272895
2-(4,5-dimethoxy-2-methylphenyl)-2-fluoroethanol
CID 105424343
2-(4,5-dimethoxy-2-methylphenyl)-2-pyrimidin-2-ylacetonitrile
CID 116833483
2-[amino-(3-methoxyphenyl)methyl]-3-methylbutanenitrile
CID 116946402

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(4,5-dimethoxy-2-methylphenyl)methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[amino-(4,5-dimethoxy-2-methylphenyl)methyl]-3-methylbutanenitrile (CID 116946360) is 2-[amino-(4,5-dimethoxy-2-methylphenyl)methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[amino-(4,5-dimethoxy-2-methylphenyl)methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[amino-(4,5-dimethoxy-2-methylphenyl)methyl]-3-methylbutanenitrile is COc1cc(C)c(C(N)C(C#N)C(C)C)cc1OC.
What is the InChIKey of 2-[amino-(4,5-dimethoxy-2-methylphenyl)methyl]-3-methylbutanenitrile?
The InChIKey is KWAHUSKBPDOCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-9(2)12(8-16)15(17)11-7-14(19-5)13(18-4)6-10(11)3/h6-7,9,12,15H,17H2,1-5H3.
What are the key properties of 2-[amino-(4,5-dimethoxy-2-methylphenyl)methyl]-3-methylbutanenitrile?
2-[amino-(4,5-dimethoxy-2-methylphenyl)methyl]-3-methylbutanenitrile has a molecular weight of 262.35 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(4,5-dimethoxy-2-methylphenyl)methyl]-3-methylbutanenitrile is sourced from PubChem (CID 116946360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).