2-bromo-N-[1-(3-bromophenyl)-1-cyanoethyl]-3-methylbutanamide

C14H16Br2N2O — CID 141319593

IUPAC2-bromo-N-[1-(3-bromophenyl)-1-cyanoethyl]-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)NC(C)(C#N)c1cccc(Br)c1
InChIInChI=1S/C14H16Br2N2O/c1-9(2)12(16)13(19)18-14(3,8-17)10-5-4-6-11(15)7-10/h4-7,9,12H,1-3H3,(H,18,19)
InChIKeyVOZAYMRJHVXLTH-UHFFFAOYSA-N
MW388.10 g/mol
LogP3.72
Rot. Bonds4

About 2-bromo-N-[1-(3-bromophenyl)-1-cyanoethyl]-3-methylbutanamide

2-bromo-N-[1-(3-bromophenyl)-1-cyanoethyl]-3-methylbutanamide (PubChem CID 141319593) has the molecular formula C14H16Br2N2O and a molecular weight of 388.10 g/mol. Its IUPAC name is 2-bromo-N-[1-(3-bromophenyl)-1-cyanoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-[1-(3-bromophenyl)-1-cyanoethyl]-3-methylbutanamide
PubChem CID141319593
Molecular FormulaC14H16Br2N2O
Molecular Weight388.10 g/mol
Exact Mass385.96
IUPAC Name2-bromo-N-[1-(3-bromophenyl)-1-cyanoethyl]-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)NC(C)(C#N)c1cccc(Br)c1
InChIInChI=1S/C14H16Br2N2O/c1-9(2)12(16)13(19)18-14(3,8-17)10-5-4-6-11(15)7-10/h4-7,9,12H,1-3H3,(H,18,19)
InChIKeyVOZAYMRJHVXLTH-UHFFFAOYSA-N
XLogP3.72
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.10
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(3-bromophenyl)-1-cyanoethyl]-3-methylbutanamide?
The IUPAC name of 2-bromo-N-[1-(3-bromophenyl)-1-cyanoethyl]-3-methylbutanamide (CID 141319593) is 2-bromo-N-[1-(3-bromophenyl)-1-cyanoethyl]-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-[1-(3-bromophenyl)-1-cyanoethyl]-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-[1-(3-bromophenyl)-1-cyanoethyl]-3-methylbutanamide is CC(C)C(Br)C(=O)NC(C)(C#N)c1cccc(Br)c1.
What is the InChIKey of 2-bromo-N-[1-(3-bromophenyl)-1-cyanoethyl]-3-methylbutanamide?
The InChIKey is VOZAYMRJHVXLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2N2O/c1-9(2)12(16)13(19)18-14(3,8-17)10-5-4-6-11(15)7-10/h4-7,9,12H,1-3H3,(H,18,19).
What are the key properties of 2-bromo-N-[1-(3-bromophenyl)-1-cyanoethyl]-3-methylbutanamide?
2-bromo-N-[1-(3-bromophenyl)-1-cyanoethyl]-3-methylbutanamide has a molecular weight of 388.10 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(3-bromophenyl)-1-cyanoethyl]-3-methylbutanamide is sourced from PubChem (CID 141319593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).