2-amino-3-(2-methoxy-4-propan-2-ylphenyl)propanenitrile

C13H18N2O — CID 116851139

IUPAC2-amino-3-(2-methoxy-4-propan-2-ylphenyl)propanenitrile
SMILESCOc1cc(C(C)C)ccc1CC(N)C#N
InChIInChI=1S/C13H18N2O/c1-9(2)10-4-5-11(6-12(15)8-14)13(7-10)16-3/h4-5,7,9,12H,6,15H2,1-3H3
InChIKeyBONVAIJJTHIHBF-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.21
Rot. Bonds4

About 2-amino-3-(2-methoxy-4-propan-2-ylphenyl)propanenitrile

2-amino-3-(2-methoxy-4-propan-2-ylphenyl)propanenitrile (PubChem CID 116851139) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-amino-3-(2-methoxy-4-propan-2-ylphenyl)propanenitrile.

Molecular Properties

Compound Name2-amino-3-(2-methoxy-4-propan-2-ylphenyl)propanenitrile
PubChem CID116851139
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-amino-3-(2-methoxy-4-propan-2-ylphenyl)propanenitrile
SMILESCOc1cc(C(C)C)ccc1CC(N)C#N
InChIInChI=1S/C13H18N2O/c1-9(2)10-4-5-11(6-12(15)8-14)13(7-10)16-3/h4-5,7,9,12H,6,15H2,1-3H3
InChIKeyBONVAIJJTHIHBF-UHFFFAOYSA-N
XLogP2.21
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-3-(2-methoxy-4-propan-2-ylphenyl)propan-2-ol
CID 116859156
ethane;1-ethyl-2-methoxy-4-propan-2-ylbenzene
CID 166091157
2-[(2-methoxy-5-propan-2-ylphenyl)methyl]butanenitrile
CID 116931504
2-[2-(2-methoxy-4-propan-2-ylphenyl)ethylamino]acetonitrile
CID 115131233
1-(2-methoxy-4-propan-2-ylphenyl)pentan-3-amine
CID 112513250
2-(2-methoxy-4-propan-2-ylphenyl)acetamide
CID 82492357
2-methoxy-4-propan-2-ylbenzonitrile
CID 82490541
2-amino-N-[(2-methoxy-4-propan-2-ylphenyl)methyl]propanamide
CID 115152376
amino-(2-methoxy-4-propan-2-ylphenyl)methanol
CID 116939637
methoxy-(2-methoxy-5-propan-2-ylphenyl)methanamine
CID 116947253
2-amino-3-[(2-methoxy-4-propan-2-ylphenyl)methyl-methylamino]propan-1-ol
CID 115120711
2-[amino-(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile
CID 116946160

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-methoxy-4-propan-2-ylphenyl)propanenitrile?
The IUPAC name of 2-amino-3-(2-methoxy-4-propan-2-ylphenyl)propanenitrile (CID 116851139) is 2-amino-3-(2-methoxy-4-propan-2-ylphenyl)propanenitrile.
What is the SMILES notation for 2-amino-3-(2-methoxy-4-propan-2-ylphenyl)propanenitrile?
The canonical SMILES for 2-amino-3-(2-methoxy-4-propan-2-ylphenyl)propanenitrile is COc1cc(C(C)C)ccc1CC(N)C#N.
What is the InChIKey of 2-amino-3-(2-methoxy-4-propan-2-ylphenyl)propanenitrile?
The InChIKey is BONVAIJJTHIHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-9(2)10-4-5-11(6-12(15)8-14)13(7-10)16-3/h4-5,7,9,12H,6,15H2,1-3H3.
What are the key properties of 2-amino-3-(2-methoxy-4-propan-2-ylphenyl)propanenitrile?
2-amino-3-(2-methoxy-4-propan-2-ylphenyl)propanenitrile has a molecular weight of 218.30 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-methoxy-4-propan-2-ylphenyl)propanenitrile is sourced from PubChem (CID 116851139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).