4-amino-3,5-di(propan-2-yl)benzonitrile;4-bromo-3,5-di(propan-2-yl)benzonitrile

C26H34BrN3 — CID 163443828

IUPAC4-amino-3,5-di(propan-2-yl)benzonitrile;4-bromo-3,5-di(propan-2-yl)benzonitrile
SMILESCC(C)c1cc(C#N)cc(C(C)C)c1Br.CC(C)c1cc(C#N)cc(C(C)C)c1N
InChIInChI=1S/C13H16BrN.C13H18N2/c1-8(2)11-5-10(7-15)6-12(9(3)4)13(11)14;1-8(2)11-5-10(7-14)6-12(9(3)4)13(11)15/h5-6,8-9H,1-4H3;5-6,8-9H,15H2,1-4H3
InChIKeyBAUKRDDVMRJPJX-UHFFFAOYSA-N
MW468.48 g/mol
LogP7.95
Rot. Bonds4

About 4-amino-3,5-di(propan-2-yl)benzonitrile;4-bromo-3,5-di(propan-2-yl)benzonitrile

4-amino-3,5-di(propan-2-yl)benzonitrile;4-bromo-3,5-di(propan-2-yl)benzonitrile (PubChem CID 163443828) has the molecular formula C26H34BrN3 and a molecular weight of 468.48 g/mol. Its IUPAC name is 4-amino-3,5-di(propan-2-yl)benzonitrile;4-bromo-3,5-di(propan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-amino-3,5-di(propan-2-yl)benzonitrile;4-bromo-3,5-di(propan-2-yl)benzonitrile
PubChem CID163443828
Molecular FormulaC26H34BrN3
Molecular Weight468.48 g/mol
Exact Mass467.19
IUPAC Name4-amino-3,5-di(propan-2-yl)benzonitrile;4-bromo-3,5-di(propan-2-yl)benzonitrile
SMILESCC(C)c1cc(C#N)cc(C(C)C)c1Br.CC(C)c1cc(C#N)cc(C(C)C)c1N
InChIInChI=1S/C13H16BrN.C13H18N2/c1-8(2)11-5-10(7-15)6-12(9(3)4)13(11)14;1-8(2)11-5-10(7-14)6-12(9(3)4)13(11)15/h5-6,8-9H,1-4H3;5-6,8-9H,15H2,1-4H3
InChIKeyBAUKRDDVMRJPJX-UHFFFAOYSA-N
XLogP7.95
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 57.95
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 4-amino-3,5-di(propan-2-yl)benzonitrile;4-bromo-3,5-di(propan-2-yl)benzonitrile?
The IUPAC name of 4-amino-3,5-di(propan-2-yl)benzonitrile;4-bromo-3,5-di(propan-2-yl)benzonitrile (CID 163443828) is 4-amino-3,5-di(propan-2-yl)benzonitrile;4-bromo-3,5-di(propan-2-yl)benzonitrile.
What is the SMILES notation for 4-amino-3,5-di(propan-2-yl)benzonitrile;4-bromo-3,5-di(propan-2-yl)benzonitrile?
The canonical SMILES for 4-amino-3,5-di(propan-2-yl)benzonitrile;4-bromo-3,5-di(propan-2-yl)benzonitrile is CC(C)c1cc(C#N)cc(C(C)C)c1Br.CC(C)c1cc(C#N)cc(C(C)C)c1N.
What is the InChIKey of 4-amino-3,5-di(propan-2-yl)benzonitrile;4-bromo-3,5-di(propan-2-yl)benzonitrile?
The InChIKey is BAUKRDDVMRJPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN.C13H18N2/c1-8(2)11-5-10(7-15)6-12(9(3)4)13(11)14;1-8(2)11-5-10(7-14)6-12(9(3)4)13(11)15/h5-6,8-9H,1-4H3;5-6,8-9H,15H2,1-4H3.
What are the key properties of 4-amino-3,5-di(propan-2-yl)benzonitrile;4-bromo-3,5-di(propan-2-yl)benzonitrile?
4-amino-3,5-di(propan-2-yl)benzonitrile;4-bromo-3,5-di(propan-2-yl)benzonitrile has a molecular weight of 468.48 g/mol, XLogP of 7.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-di(propan-2-yl)benzonitrile;4-bromo-3,5-di(propan-2-yl)benzonitrile is sourced from PubChem (CID 163443828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).