3-[2-(3-methoxyphenyl)ethylamino]-2,2-dimethylpropanenitrile

C14H20N2O — CID 115234271

IUPAC3-[2-(3-methoxyphenyl)ethylamino]-2,2-dimethylpropanenitrile
SMILESCOc1cccc(CCNCC(C)(C)C#N)c1
InChIInChI=1S/C14H20N2O/c1-14(2,10-15)11-16-8-7-12-5-4-6-13(9-12)17-3/h4-6,9,16H,7-8,11H2,1-3H3
InChIKeyQIWMKBPHARVIFJ-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.38
Rot. Bonds6

About 3-[2-(3-methoxyphenyl)ethylamino]-2,2-dimethylpropanenitrile

3-[2-(3-methoxyphenyl)ethylamino]-2,2-dimethylpropanenitrile (PubChem CID 115234271) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-[2-(3-methoxyphenyl)ethylamino]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[2-(3-methoxyphenyl)ethylamino]-2,2-dimethylpropanenitrile
PubChem CID115234271
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-[2-(3-methoxyphenyl)ethylamino]-2,2-dimethylpropanenitrile
SMILESCOc1cccc(CCNCC(C)(C)C#N)c1
InChIInChI=1S/C14H20N2O/c1-14(2,10-15)11-16-8-7-12-5-4-6-13(9-12)17-3/h4-6,9,16H,7-8,11H2,1-3H3
InChIKeyQIWMKBPHARVIFJ-UHFFFAOYSA-N
XLogP2.38
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-methoxy-3-methylphenyl)ethylamino]-2,2-dimethylpropanenitrile
CID 115234199
N-[2-(3-methoxyphenyl)ethyl]but-3-yn-1-amine
CID 103846287
2-cyclopropyl-N-[2-(3-methoxyphenyl)ethyl]ethanamine
CID 107852145
3-chloro-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine
CID 115215888
N'-[2-(3-methoxyphenyl)ethyl]-N-propylpropane-1,3-diamine
CID 113410220
2-cyano-2-ethyl-N-[2-(3-methoxyphenyl)ethyl]butanamide
CID 107853084
N-[2-(3-methoxyphenyl)ethyl]-3,3-dimethylbutan-2-amine
CID 126843908
N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62315348
4-methoxy-N-[2-(3-methoxyphenyl)ethyl]butan-1-amine
CID 114009157
5-[[2-(3-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile
CID 103724162
N-[(3-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 52916342
3-[2-(4-ethoxy-3-fluorophenyl)ethylamino]-2,2-dimethylpropanenitrile
CID 115234230

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxyphenyl)ethylamino]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[2-(3-methoxyphenyl)ethylamino]-2,2-dimethylpropanenitrile (CID 115234271) is 3-[2-(3-methoxyphenyl)ethylamino]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[2-(3-methoxyphenyl)ethylamino]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[2-(3-methoxyphenyl)ethylamino]-2,2-dimethylpropanenitrile is COc1cccc(CCNCC(C)(C)C#N)c1.
What is the InChIKey of 3-[2-(3-methoxyphenyl)ethylamino]-2,2-dimethylpropanenitrile?
The InChIKey is QIWMKBPHARVIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-14(2,10-15)11-16-8-7-12-5-4-6-13(9-12)17-3/h4-6,9,16H,7-8,11H2,1-3H3.
What are the key properties of 3-[2-(3-methoxyphenyl)ethylamino]-2,2-dimethylpropanenitrile?
3-[2-(3-methoxyphenyl)ethylamino]-2,2-dimethylpropanenitrile has a molecular weight of 232.33 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxyphenyl)ethylamino]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 115234271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).