3-[2-(4-methoxyphenyl)ethylamino]propanenitrile

C12H16N2O — CID 43082695

IUPAC3-[2-(4-methoxyphenyl)ethylamino]propanenitrile
SMILESCOc1ccc(CCNCCC#N)cc1
InChIInChI=1S/C12H16N2O/c1-15-12-5-3-11(4-6-12)7-10-14-9-2-8-13/h3-6,14H,2,7,9-10H2,1H3
InChIKeyAPZNQEFAKRQLQF-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.74
Rot. Bonds6

About 3-[2-(4-methoxyphenyl)ethylamino]propanenitrile

3-[2-(4-methoxyphenyl)ethylamino]propanenitrile (PubChem CID 43082695) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethylamino]propanenitrile
PubChem CID43082695
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-[2-(4-methoxyphenyl)ethylamino]propanenitrile
SMILESCOc1ccc(CCNCCC#N)cc1
InChIInChI=1S/C12H16N2O/c1-15-12-5-3-11(4-6-12)7-10-14-9-2-8-13/h3-6,14H,2,7,9-10H2,1H3
InChIKeyAPZNQEFAKRQLQF-UHFFFAOYSA-N
XLogP1.74
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.74
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

2-[2-(4-methoxyphenyl)ethylamino]acetonitrile
CID 28574147
1-(2-cyanoethyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108902041
N-(2-bromoethyl)-2-(4-methoxyphenyl)ethanamine
CID 114505272
N'-[2-(4-methoxyphenyl)ethyl]-N-[2-(4-methylphenyl)ethyl]ethane-1,2-diamine
CID 23394676
N'-[2-(4-methoxyphenyl)ethyl]methanediamine
CID 115226003
dichloroplatinum;ethane;bis(3-(4-methoxyphenyl)propanenitrile)
CID 143736973
N-(2-ethoxyethyl)-2-(4-methoxyphenyl)ethanamine
CID 43387940
4-methoxy-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine
CID 65447103
4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-1-amine
CID 106844226
N-[2-(4-methoxyphenyl)ethyl]heptan-1-amine
CID 43089137
4-[2-(4-ethylphenyl)ethylamino]butanenitrile
CID 115231880
N-[(4-methoxyphenyl)methyl]-2-(4-methylphenyl)ethanamine
CID 16753278

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethylamino]propanenitrile?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethylamino]propanenitrile (CID 43082695) is 3-[2-(4-methoxyphenyl)ethylamino]propanenitrile.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethylamino]propanenitrile?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethylamino]propanenitrile is COc1ccc(CCNCCC#N)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethylamino]propanenitrile?
The InChIKey is APZNQEFAKRQLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-15-12-5-3-11(4-6-12)7-10-14-9-2-8-13/h3-6,14H,2,7,9-10H2,1H3.
What are the key properties of 3-[2-(4-methoxyphenyl)ethylamino]propanenitrile?
3-[2-(4-methoxyphenyl)ethylamino]propanenitrile has a molecular weight of 204.27 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethylamino]propanenitrile is sourced from PubChem (CID 43082695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).