2-[2-(2-methoxy-4-propan-2-ylphenyl)ethylamino]acetonitrile

C14H20N2O — CID 115131233

IUPAC2-[2-(2-methoxy-4-propan-2-ylphenyl)ethylamino]acetonitrile
SMILESCOc1cc(C(C)C)ccc1CCNCC#N
InChIInChI=1S/C14H20N2O/c1-11(2)13-5-4-12(14(10-13)17-3)6-8-16-9-7-15/h4-5,10-11,16H,6,8-9H2,1-3H3
InChIKeyRNNHOUBRCOZQFC-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.47
Rot. Bonds6

About 2-[2-(2-methoxy-4-propan-2-ylphenyl)ethylamino]acetonitrile

2-[2-(2-methoxy-4-propan-2-ylphenyl)ethylamino]acetonitrile (PubChem CID 115131233) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-[2-(2-methoxy-4-propan-2-ylphenyl)ethylamino]acetonitrile.

Molecular Properties

Compound Name2-[2-(2-methoxy-4-propan-2-ylphenyl)ethylamino]acetonitrile
PubChem CID115131233
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name2-[2-(2-methoxy-4-propan-2-ylphenyl)ethylamino]acetonitrile
SMILESCOc1cc(C(C)C)ccc1CCNCC#N
InChIInChI=1S/C14H20N2O/c1-11(2)13-5-4-12(14(10-13)17-3)6-8-16-9-7-15/h4-5,10-11,16H,6,8-9H2,1-3H3
InChIKeyRNNHOUBRCOZQFC-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxy-4-propan-2-ylphenyl)ethylcarbamothioic S-acid
CID 115170285
1-[2-(dimethylsulfamoylamino)ethyl]-2-methoxy-4-propan-2-ylbenzene
CID 110789543
N-[2-(2-methoxy-4-propan-2-ylphenyl)ethyl]propane-1-sulfonamide
CID 110789542
2-amino-3-(2-methoxy-4-propan-2-ylphenyl)propanenitrile
CID 116851139
2-[[2-(2-methoxy-4-propan-2-ylphenyl)-2-methylpropyl]amino]acetonitrile
CID 115131524
ethane;1-ethyl-2-methoxy-4-propan-2-ylbenzene
CID 166091157
1-(2-methoxy-4-propan-2-ylphenyl)pentan-3-amine
CID 112513250
N'-[(2-methoxy-4-propan-2-ylphenyl)methyl]-N-methylpropane-1,3-diamine
CID 115197846
N-(bromomethyl)-2-(2-methoxy-4-propan-2-ylphenyl)-N-methylethanamine
CID 115262400
3-(dimethylamino)-3-(2-methoxy-4-propan-2-ylphenyl)propanenitrile
CID 116909931
2-methoxy-4-propan-2-ylbenzonitrile
CID 82490541
1-[(2-methoxy-4-propan-2-ylphenyl)methylamino]propan-2-one
CID 115234731

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxy-4-propan-2-ylphenyl)ethylamino]acetonitrile?
The IUPAC name of 2-[2-(2-methoxy-4-propan-2-ylphenyl)ethylamino]acetonitrile (CID 115131233) is 2-[2-(2-methoxy-4-propan-2-ylphenyl)ethylamino]acetonitrile.
What is the SMILES notation for 2-[2-(2-methoxy-4-propan-2-ylphenyl)ethylamino]acetonitrile?
The canonical SMILES for 2-[2-(2-methoxy-4-propan-2-ylphenyl)ethylamino]acetonitrile is COc1cc(C(C)C)ccc1CCNCC#N.
What is the InChIKey of 2-[2-(2-methoxy-4-propan-2-ylphenyl)ethylamino]acetonitrile?
The InChIKey is RNNHOUBRCOZQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-11(2)13-5-4-12(14(10-13)17-3)6-8-16-9-7-15/h4-5,10-11,16H,6,8-9H2,1-3H3.
What are the key properties of 2-[2-(2-methoxy-4-propan-2-ylphenyl)ethylamino]acetonitrile?
2-[2-(2-methoxy-4-propan-2-ylphenyl)ethylamino]acetonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxy-4-propan-2-ylphenyl)ethylamino]acetonitrile is sourced from PubChem (CID 115131233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).