2-cyanopropan-2-yl-[2-(3,4-dimethoxyphenyl)ethyl]azanium

C14H21N2O2+ — CID 7659355

IUPAC2-cyanopropan-2-yl-[2-(3,4-dimethoxyphenyl)ethyl]azanium
SMILESCOc1ccc(CC[NH2+]C(C)(C)C#N)cc1OC
InChIInChI=1S/C14H20N2O2/c1-14(2,10-15)16-8-7-11-5-6-12(17-3)13(9-11)18-4/h5-6,9,16H,7-8H2,1-4H3/p+1
InChIKeyMRLUSDSLJWTUOJ-UHFFFAOYSA-O
MW249.33 g/mol
LogP1.11
Rot. Bonds6

About 2-cyanopropan-2-yl-[2-(3,4-dimethoxyphenyl)ethyl]azanium

2-cyanopropan-2-yl-[2-(3,4-dimethoxyphenyl)ethyl]azanium (PubChem CID 7659355) has the molecular formula C14H21N2O2+ and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-cyanopropan-2-yl-[2-(3,4-dimethoxyphenyl)ethyl]azanium.

Molecular Properties

Compound Name2-cyanopropan-2-yl-[2-(3,4-dimethoxyphenyl)ethyl]azanium
PubChem CID7659355
Molecular FormulaC14H21N2O2+
Molecular Weight249.33 g/mol
Exact Mass249.16
IUPAC Name2-cyanopropan-2-yl-[2-(3,4-dimethoxyphenyl)ethyl]azanium
SMILESCOc1ccc(CC[NH2+]C(C)(C)C#N)cc1OC
InChIInChI=1S/C14H20N2O2/c1-14(2,10-15)16-8-7-11-5-6-12(17-3)13(9-11)18-4/h5-6,9,16H,7-8H2,1-4H3/p+1
InChIKeyMRLUSDSLJWTUOJ-UHFFFAOYSA-O
XLogP1.11
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-dimethoxyphenyl)methylamino]-2-methylpropanenitrile
CID 28702633
4-(3,4-dimethoxyphenyl)-2-methylbutan-2-amine
CID 91666775
1,2-dimethoxy-4-propylbenzene;methane
CID 159623020
1,2-dimethoxy-4-(4-methoxybutyl)benzene
CID 70361362
4-[5-(2-aminoethyl)-2-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65252741
1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-3-amine
CID 64503243
4-(3,3-dimethylhexyl)-1,2-dimethoxybenzene
CID 134479395
(2R)-2-(chloromethylamino)-3-(3,4-dimethoxyphenyl)-2-methylpropanenitrile
CID 164554047
4-[2-[2-(3,4-dimethoxyphenyl)ethyldiselanyl]ethyl]-1,2-dimethoxybenzene
CID 13133800
2-(3,4-dimethoxyphenyl)ethanamine;hydroiodide
CID 46741035
1,2-dimethoxy-4-pent-3-ynylbenzene
CID 54333126
[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]methanol
CID 139947952

Frequently Asked Questions

What is the IUPAC name of 2-cyanopropan-2-yl-[2-(3,4-dimethoxyphenyl)ethyl]azanium?
The IUPAC name of 2-cyanopropan-2-yl-[2-(3,4-dimethoxyphenyl)ethyl]azanium (CID 7659355) is 2-cyanopropan-2-yl-[2-(3,4-dimethoxyphenyl)ethyl]azanium.
What is the SMILES notation for 2-cyanopropan-2-yl-[2-(3,4-dimethoxyphenyl)ethyl]azanium?
The canonical SMILES for 2-cyanopropan-2-yl-[2-(3,4-dimethoxyphenyl)ethyl]azanium is COc1ccc(CC[NH2+]C(C)(C)C#N)cc1OC.
What is the InChIKey of 2-cyanopropan-2-yl-[2-(3,4-dimethoxyphenyl)ethyl]azanium?
The InChIKey is MRLUSDSLJWTUOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,10-15)16-8-7-11-5-6-12(17-3)13(9-11)18-4/h5-6,9,16H,7-8H2,1-4H3/p+1.
What are the key properties of 2-cyanopropan-2-yl-[2-(3,4-dimethoxyphenyl)ethyl]azanium?
2-cyanopropan-2-yl-[2-(3,4-dimethoxyphenyl)ethyl]azanium has a molecular weight of 249.33 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanopropan-2-yl-[2-(3,4-dimethoxyphenyl)ethyl]azanium is sourced from PubChem (CID 7659355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).