2-amino-5-(2-methyl-3-phenylpropyl)benzene-1,3-dicarbonitrile

C18H17N3 — CID 57263804

IUPAC2-amino-5-(2-methyl-3-phenylpropyl)benzene-1,3-dicarbonitrile
SMILESCC(Cc1ccccc1)Cc1cc(C#N)c(N)c(C#N)c1
InChIInChI=1S/C18H17N3/c1-13(7-14-5-3-2-4-6-14)8-15-9-16(11-19)18(21)17(10-15)12-20/h2-6,9-10,13H,7-8,21H2,1H3
InChIKeyWOIRCQOPESCHSV-UHFFFAOYSA-N
MW275.36 g/mol
LogP3.43
Rot. Bonds4

About 2-amino-5-(2-methyl-3-phenylpropyl)benzene-1,3-dicarbonitrile

2-amino-5-(2-methyl-3-phenylpropyl)benzene-1,3-dicarbonitrile (PubChem CID 57263804) has the molecular formula C18H17N3 and a molecular weight of 275.36 g/mol. Its IUPAC name is 2-amino-5-(2-methyl-3-phenylpropyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-5-(2-methyl-3-phenylpropyl)benzene-1,3-dicarbonitrile
PubChem CID57263804
Molecular FormulaC18H17N3
Molecular Weight275.36 g/mol
Exact Mass275.14
IUPAC Name2-amino-5-(2-methyl-3-phenylpropyl)benzene-1,3-dicarbonitrile
SMILESCC(Cc1ccccc1)Cc1cc(C#N)c(N)c(C#N)c1
InChIInChI=1S/C18H17N3/c1-13(7-14-5-3-2-4-6-14)8-15-9-16(11-19)18(21)17(10-15)12-20/h2-6,9-10,13H,7-8,21H2,1H3
InChIKeyWOIRCQOPESCHSV-UHFFFAOYSA-N
XLogP3.43
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2-methyl-3-phenylpropyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-5-(2-methyl-3-phenylpropyl)benzene-1,3-dicarbonitrile (CID 57263804) is 2-amino-5-(2-methyl-3-phenylpropyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-5-(2-methyl-3-phenylpropyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-5-(2-methyl-3-phenylpropyl)benzene-1,3-dicarbonitrile is CC(Cc1ccccc1)Cc1cc(C#N)c(N)c(C#N)c1.
What is the InChIKey of 2-amino-5-(2-methyl-3-phenylpropyl)benzene-1,3-dicarbonitrile?
The InChIKey is WOIRCQOPESCHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3/c1-13(7-14-5-3-2-4-6-14)8-15-9-16(11-19)18(21)17(10-15)12-20/h2-6,9-10,13H,7-8,21H2,1H3.
What are the key properties of 2-amino-5-(2-methyl-3-phenylpropyl)benzene-1,3-dicarbonitrile?
2-amino-5-(2-methyl-3-phenylpropyl)benzene-1,3-dicarbonitrile has a molecular weight of 275.36 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2-methyl-3-phenylpropyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 57263804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).