3-[(3-amino-4-methoxyphenyl)methyl-cyclopropylamino]propanenitrile

C14H19N3O — CID 54996361

IUPAC3-[(3-amino-4-methoxyphenyl)methyl-cyclopropylamino]propanenitrile
SMILESCOc1ccc(CN(CCC#N)C2CC2)cc1N
InChIInChI=1S/C14H19N3O/c1-18-14-6-3-11(9-13(14)16)10-17(8-2-7-15)12-4-5-12/h3,6,9,12H,2,4-5,8,10,16H2,1H3
InChIKeyAIGBOBBAFGPGMY-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.16
Rot. Bonds6

About 3-[(3-amino-4-methoxyphenyl)methyl-cyclopropylamino]propanenitrile

3-[(3-amino-4-methoxyphenyl)methyl-cyclopropylamino]propanenitrile (PubChem CID 54996361) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-[(3-amino-4-methoxyphenyl)methyl-cyclopropylamino]propanenitrile.

Molecular Properties

Compound Name3-[(3-amino-4-methoxyphenyl)methyl-cyclopropylamino]propanenitrile
PubChem CID54996361
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name3-[(3-amino-4-methoxyphenyl)methyl-cyclopropylamino]propanenitrile
SMILESCOc1ccc(CN(CCC#N)C2CC2)cc1N
InChIInChI=1S/C14H19N3O/c1-18-14-6-3-11(9-13(14)16)10-17(8-2-7-15)12-4-5-12/h3,6,9,12H,2,4-5,8,10,16H2,1H3
InChIKeyAIGBOBBAFGPGMY-UHFFFAOYSA-N
XLogP2.16
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-4-methoxyphenyl)methyl-cyclopropylamino]propanenitrile?
The IUPAC name of 3-[(3-amino-4-methoxyphenyl)methyl-cyclopropylamino]propanenitrile (CID 54996361) is 3-[(3-amino-4-methoxyphenyl)methyl-cyclopropylamino]propanenitrile.
What is the SMILES notation for 3-[(3-amino-4-methoxyphenyl)methyl-cyclopropylamino]propanenitrile?
The canonical SMILES for 3-[(3-amino-4-methoxyphenyl)methyl-cyclopropylamino]propanenitrile is COc1ccc(CN(CCC#N)C2CC2)cc1N.
What is the InChIKey of 3-[(3-amino-4-methoxyphenyl)methyl-cyclopropylamino]propanenitrile?
The InChIKey is AIGBOBBAFGPGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-18-14-6-3-11(9-13(14)16)10-17(8-2-7-15)12-4-5-12/h3,6,9,12H,2,4-5,8,10,16H2,1H3.
What are the key properties of 3-[(3-amino-4-methoxyphenyl)methyl-cyclopropylamino]propanenitrile?
3-[(3-amino-4-methoxyphenyl)methyl-cyclopropylamino]propanenitrile has a molecular weight of 245.33 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-4-methoxyphenyl)methyl-cyclopropylamino]propanenitrile is sourced from PubChem (CID 54996361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).