2-(2-bromoanilino)-2-methyloctanenitrile

C15H21BrN2 — CID 63466711

IUPAC2-(2-bromoanilino)-2-methyloctanenitrile
SMILESCCCCCCC(C)(C#N)Nc1ccccc1Br
InChIInChI=1S/C15H21BrN2/c1-3-4-5-8-11-15(2,12-17)18-14-10-7-6-9-13(14)16/h6-7,9-10,18H,3-5,8,11H2,1-2H3
InChIKeyOPRMGCQQHAUCHV-UHFFFAOYSA-N
MW309.25 g/mol
LogP5.11
Rot. Bonds7

About 2-(2-bromoanilino)-2-methyloctanenitrile

2-(2-bromoanilino)-2-methyloctanenitrile (PubChem CID 63466711) has the molecular formula C15H21BrN2 and a molecular weight of 309.25 g/mol. Its IUPAC name is 2-(2-bromoanilino)-2-methyloctanenitrile.

Molecular Properties

Compound Name2-(2-bromoanilino)-2-methyloctanenitrile
PubChem CID63466711
Molecular FormulaC15H21BrN2
Molecular Weight309.25 g/mol
Exact Mass308.09
IUPAC Name2-(2-bromoanilino)-2-methyloctanenitrile
SMILESCCCCCCC(C)(C#N)Nc1ccccc1Br
InChIInChI=1S/C15H21BrN2/c1-3-4-5-8-11-15(2,12-17)18-14-10-7-6-9-13(14)16/h6-7,9-10,18H,3-5,8,11H2,1-2H3
InChIKeyOPRMGCQQHAUCHV-UHFFFAOYSA-N
XLogP5.11
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.25
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoanilino)-2-methyloctanenitrile?
The IUPAC name of 2-(2-bromoanilino)-2-methyloctanenitrile (CID 63466711) is 2-(2-bromoanilino)-2-methyloctanenitrile.
What is the SMILES notation for 2-(2-bromoanilino)-2-methyloctanenitrile?
The canonical SMILES for 2-(2-bromoanilino)-2-methyloctanenitrile is CCCCCCC(C)(C#N)Nc1ccccc1Br.
What is the InChIKey of 2-(2-bromoanilino)-2-methyloctanenitrile?
The InChIKey is OPRMGCQQHAUCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2/c1-3-4-5-8-11-15(2,12-17)18-14-10-7-6-9-13(14)16/h6-7,9-10,18H,3-5,8,11H2,1-2H3.
What are the key properties of 2-(2-bromoanilino)-2-methyloctanenitrile?
2-(2-bromoanilino)-2-methyloctanenitrile has a molecular weight of 309.25 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoanilino)-2-methyloctanenitrile is sourced from PubChem (CID 63466711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).