4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbutanamide

C12H14BrN3O — CID 82708856

IUPAC4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbutanamide
SMILESCC(CN)CC(=O)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C12H14BrN3O/c1-8(6-14)4-12(17)16-11-3-2-10(13)5-9(11)7-15/h2-3,5,8H,4,6,14H2,1H3,(H,16,17)
InChIKeyJLNNRWVZCQKPBQ-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.24
Rot. Bonds4

About 4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbutanamide

4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbutanamide (PubChem CID 82708856) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbutanamide
PubChem CID82708856
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbutanamide
SMILESCC(CN)CC(=O)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C12H14BrN3O/c1-8(6-14)4-12(17)16-11-3-2-10(13)5-9(11)7-15/h2-3,5,8H,4,6,14H2,1H3,(H,16,17)
InChIKeyJLNNRWVZCQKPBQ-UHFFFAOYSA-N
XLogP2.24
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromo-2-cyanophenyl)-3,4,4-trimethylpentanamide
CID 82707700
4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide
CID 81075952
3-amino-N-(4-bromo-2-cyanophenyl)-3-cyclopropylpropanamide
CID 82708527
3-amino-N-(4-bromo-2-cyanophenyl)-2-methoxypropanamide
CID 106113476
N-(4-bromo-2-cyanophenyl)-3-(methylamino)propanamide
CID 82707862
(4-bromo-2-cyanophenyl)urea
CID 82708837
N-(4-bromo-2-cyanophenyl)-2-cyanopropanamide
CID 82708389
ethyl N-(4-bromo-2-cyanophenyl)carbamate
CID 18367857
N-(4-bromo-2-cyanophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112602644
N-(4-bromo-2-cyanophenyl)-4-(methylamino)butanamide
CID 82707852
4-amino-N-(2-chloro-5-cyanophenyl)-3-methylbutanamide
CID 81079180
(3S)-3-(aminomethyl)-N-(2-cyano-4-fluorophenyl)-5-methylhexanamide
CID 82015909

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbutanamide?
The IUPAC name of 4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbutanamide (CID 82708856) is 4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbutanamide.
What is the SMILES notation for 4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbutanamide?
The canonical SMILES for 4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbutanamide is CC(CN)CC(=O)Nc1ccc(Br)cc1C#N.
What is the InChIKey of 4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbutanamide?
The InChIKey is JLNNRWVZCQKPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-8(6-14)4-12(17)16-11-3-2-10(13)5-9(11)7-15/h2-3,5,8H,4,6,14H2,1H3,(H,16,17).
What are the key properties of 4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbutanamide?
4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbutanamide has a molecular weight of 296.17 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbutanamide is sourced from PubChem (CID 82708856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).