3-amino-N-[1-(4-bromophenyl)ethyl]-3-hydroxyimino-2,2-dimethylpropanamide

C13H18BrN3O2 — CID 76921569

IUPAC3-amino-N-[1-(4-bromophenyl)ethyl]-3-hydroxyimino-2,2-dimethylpropanamide
SMILESCC(NC(=O)C(C)(C)C(N)=NO)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrN3O2/c1-8(9-4-6-10(14)7-5-9)16-12(18)13(2,3)11(15)17-19/h4-8,19H,1-3H3,(H2,15,17)(H,16,18)
InChIKeyGIDKTQFGAWGQNJ-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.40
Rot. Bonds4

About 3-amino-N-[1-(4-bromophenyl)ethyl]-3-hydroxyimino-2,2-dimethylpropanamide

3-amino-N-[1-(4-bromophenyl)ethyl]-3-hydroxyimino-2,2-dimethylpropanamide (PubChem CID 76921569) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-amino-N-[1-(4-bromophenyl)ethyl]-3-hydroxyimino-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-amino-N-[1-(4-bromophenyl)ethyl]-3-hydroxyimino-2,2-dimethylpropanamide
PubChem CID76921569
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name3-amino-N-[1-(4-bromophenyl)ethyl]-3-hydroxyimino-2,2-dimethylpropanamide
SMILESCC(NC(=O)C(C)(C)C(N)=NO)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrN3O2/c1-8(9-4-6-10(14)7-5-9)16-12(18)13(2,3)11(15)17-19/h4-8,19H,1-3H3,(H2,15,17)(H,16,18)
InChIKeyGIDKTQFGAWGQNJ-UHFFFAOYSA-N
XLogP2.40
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3,3,3-trifluoro-2-methylpropanamide
CID 81360069
2-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-2-methylbutanamide
CID 81359424
3-amino-3-hydroxyimino-2,2-dimethyl-N-[1-(5-methylfuran-2-yl)ethyl]propanamide
CID 76921566
3-amino-3-hydroxyimino-2,2-dimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]propanamide
CID 76921299
(2R)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3,3-dimethylbutanamide
CID 103930283
2-(aminomethyl)-N-[(1S)-1-(4-bromophenyl)ethyl]-2-ethylbutanamide
CID 115432721
2-(aminomethyl)-N-[1-(4-bromophenyl)ethyl]-2-ethylbutanamide
CID 115432411
3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
CID 81359098
3-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
CID 81359028
2-amino-N-[1-(4-bromophenyl)ethyl]propanamide
CID 60718990
(2R)-2-amino-N-[(1R)-1-(4-bromophenyl)ethyl]propanamide
CID 81359677
(2R)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]propanamide
CID 81359524

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(4-bromophenyl)ethyl]-3-hydroxyimino-2,2-dimethylpropanamide?
The IUPAC name of 3-amino-N-[1-(4-bromophenyl)ethyl]-3-hydroxyimino-2,2-dimethylpropanamide (CID 76921569) is 3-amino-N-[1-(4-bromophenyl)ethyl]-3-hydroxyimino-2,2-dimethylpropanamide.
What is the SMILES notation for 3-amino-N-[1-(4-bromophenyl)ethyl]-3-hydroxyimino-2,2-dimethylpropanamide?
The canonical SMILES for 3-amino-N-[1-(4-bromophenyl)ethyl]-3-hydroxyimino-2,2-dimethylpropanamide is CC(NC(=O)C(C)(C)C(N)=NO)c1ccc(Br)cc1.
What is the InChIKey of 3-amino-N-[1-(4-bromophenyl)ethyl]-3-hydroxyimino-2,2-dimethylpropanamide?
The InChIKey is GIDKTQFGAWGQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-8(9-4-6-10(14)7-5-9)16-12(18)13(2,3)11(15)17-19/h4-8,19H,1-3H3,(H2,15,17)(H,16,18).
What are the key properties of 3-amino-N-[1-(4-bromophenyl)ethyl]-3-hydroxyimino-2,2-dimethylpropanamide?
3-amino-N-[1-(4-bromophenyl)ethyl]-3-hydroxyimino-2,2-dimethylpropanamide has a molecular weight of 328.21 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-(4-bromophenyl)ethyl]-3-hydroxyimino-2,2-dimethylpropanamide is sourced from PubChem (CID 76921569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).