3-amino-5-bromo-N-(3-ethoxypropyl)-2-methylbenzamide

C13H19BrN2O2 — CID 114011315

IUPAC3-amino-5-bromo-N-(3-ethoxypropyl)-2-methylbenzamide
SMILESCCOCCCNC(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C13H19BrN2O2/c1-3-18-6-4-5-16-13(17)11-7-10(14)8-12(15)9(11)2/h7-8H,3-6,15H2,1-2H3,(H,16,17)
InChIKeyFDUSJDOSTZDJPQ-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.50
Rot. Bonds6

About 3-amino-5-bromo-N-(3-ethoxypropyl)-2-methylbenzamide

3-amino-5-bromo-N-(3-ethoxypropyl)-2-methylbenzamide (PubChem CID 114011315) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-amino-5-bromo-N-(3-ethoxypropyl)-2-methylbenzamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-(3-ethoxypropyl)-2-methylbenzamide
PubChem CID114011315
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name3-amino-5-bromo-N-(3-ethoxypropyl)-2-methylbenzamide
SMILESCCOCCCNC(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C13H19BrN2O2/c1-3-18-6-4-5-16-13(17)11-7-10(14)8-12(15)9(11)2/h7-8H,3-6,15H2,1-2H3,(H,16,17)
InChIKeyFDUSJDOSTZDJPQ-UHFFFAOYSA-N
XLogP2.50
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-bromo-N-(2-methoxyethyl)-2-methylbenzamide
CID 107871969
3-ethoxypropyl 3-amino-5-bromo-2-methylbenzoate
CID 107873820
tert-butyl N-[3-[(3-amino-5-bromo-2-methylbenzoyl)amino]propyl]carbamate
CID 107873195
3-amino-5-bromo-N-[3-(diethylamino)-3-oxopropyl]-2-methylbenzamide
CID 107872306
3-amino-5-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzamide
CID 107872781
3-bromo-N-(3-ethoxypropyl)-5-methylbenzamide
CID 104851824
2,4-dibromo-N-(3-ethoxypropyl)benzamide
CID 103882188
2-amino-N-(3-ethoxypropyl)-5-nitrobenzamide
CID 22467524
3-amino-5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methylbenzamide
CID 107872185
4-bromo-N-(3-ethoxypropyl)-2-fluorobenzamide
CID 24691532
3-amino-5-bromo-N-(3-methoxy-2-methylpropyl)-2-methylbenzamide
CID 107872634
3-amino-5-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzamide
CID 107872526

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-(3-ethoxypropyl)-2-methylbenzamide?
The IUPAC name of 3-amino-5-bromo-N-(3-ethoxypropyl)-2-methylbenzamide (CID 114011315) is 3-amino-5-bromo-N-(3-ethoxypropyl)-2-methylbenzamide.
What is the SMILES notation for 3-amino-5-bromo-N-(3-ethoxypropyl)-2-methylbenzamide?
The canonical SMILES for 3-amino-5-bromo-N-(3-ethoxypropyl)-2-methylbenzamide is CCOCCCNC(=O)c1cc(Br)cc(N)c1C.
What is the InChIKey of 3-amino-5-bromo-N-(3-ethoxypropyl)-2-methylbenzamide?
The InChIKey is FDUSJDOSTZDJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-3-18-6-4-5-16-13(17)11-7-10(14)8-12(15)9(11)2/h7-8H,3-6,15H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-5-bromo-N-(3-ethoxypropyl)-2-methylbenzamide?
3-amino-5-bromo-N-(3-ethoxypropyl)-2-methylbenzamide has a molecular weight of 315.21 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-(3-ethoxypropyl)-2-methylbenzamide is sourced from PubChem (CID 114011315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).