3-amino-4-bromo-N-ethyl-N-(2-methylprop-2-enyl)benzamide

C13H17BrN2O — CID 61117454

IUPAC3-amino-4-bromo-N-ethyl-N-(2-methylprop-2-enyl)benzamide
SMILESC=C(C)CN(CC)C(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C13H17BrN2O/c1-4-16(8-9(2)3)13(17)10-5-6-11(14)12(15)7-10/h5-7H,2,4,8,15H2,1,3H3
InChIKeyWUNGCGLPMICXEZ-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.07
Rot. Bonds4

About 3-amino-4-bromo-N-ethyl-N-(2-methylprop-2-enyl)benzamide

3-amino-4-bromo-N-ethyl-N-(2-methylprop-2-enyl)benzamide (PubChem CID 61117454) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 3-amino-4-bromo-N-ethyl-N-(2-methylprop-2-enyl)benzamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-ethyl-N-(2-methylprop-2-enyl)benzamide
PubChem CID61117454
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name3-amino-4-bromo-N-ethyl-N-(2-methylprop-2-enyl)benzamide
SMILESC=C(C)CN(CC)C(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C13H17BrN2O/c1-4-16(8-9(2)3)13(17)10-5-6-11(14)12(15)7-10/h5-7H,2,4,8,15H2,1,3H3
InChIKeyWUNGCGLPMICXEZ-UHFFFAOYSA-N
XLogP3.07
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-bromo-N-ethyl-N-(2-methoxyethyl)benzamide
CID 61443550
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3-amino-4-bromo-N-ethyl-N-(pyridin-4-ylmethyl)benzamide
CID 61114914
3-amino-4-bromo-N-[(3-chlorophenyl)methyl]-N-ethylbenzamide
CID 61104847
4-(bromomethyl)-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 102850823
4-acetamido-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 37012021
3-amino-4-bromo-N-ethyl-N-phenylbenzamide
CID 61090191
5-bromo-N-ethyl-N-(2-methylprop-2-enyl)thiophene-3-carboxamide
CID 43424494
3-amino-4-bromo-N-butan-2-yl-N-methylbenzamide
CID 61093398
3-amino-5-bromo-N-ethyl-2-methyl-N-(2-methylprop-2-enyl)benzamide
CID 107872322
4-bromo-N,N-diethyl-3-methylbenzamide
CID 18960573
N-ethyl-3,5-dihydroxy-N-(2-methylprop-2-enyl)benzamide
CID 113347115

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-ethyl-N-(2-methylprop-2-enyl)benzamide?
The IUPAC name of 3-amino-4-bromo-N-ethyl-N-(2-methylprop-2-enyl)benzamide (CID 61117454) is 3-amino-4-bromo-N-ethyl-N-(2-methylprop-2-enyl)benzamide.
What is the SMILES notation for 3-amino-4-bromo-N-ethyl-N-(2-methylprop-2-enyl)benzamide?
The canonical SMILES for 3-amino-4-bromo-N-ethyl-N-(2-methylprop-2-enyl)benzamide is C=C(C)CN(CC)C(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-amino-4-bromo-N-ethyl-N-(2-methylprop-2-enyl)benzamide?
The InChIKey is WUNGCGLPMICXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-4-16(8-9(2)3)13(17)10-5-6-11(14)12(15)7-10/h5-7H,2,4,8,15H2,1,3H3.
What are the key properties of 3-amino-4-bromo-N-ethyl-N-(2-methylprop-2-enyl)benzamide?
3-amino-4-bromo-N-ethyl-N-(2-methylprop-2-enyl)benzamide has a molecular weight of 297.20 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-ethyl-N-(2-methylprop-2-enyl)benzamide is sourced from PubChem (CID 61117454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).