3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide

C13H19BrN2O — CID 81476107

IUPAC3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNC(C)C)cc1Br
InChIInChI=1S/C13H19BrN2O/c1-9(2)15-6-7-16-13(17)11-5-4-10(3)12(14)8-11/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyVNZKIZVYPAZFPY-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.49
Rot. Bonds5

About 3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide

3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide (PubChem CID 81476107) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide
PubChem CID81476107
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNC(C)C)cc1Br
InChIInChI=1S/C13H19BrN2O/c1-9(2)15-6-7-16-13(17)11-5-4-10(3)12(14)8-11/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyVNZKIZVYPAZFPY-UHFFFAOYSA-N
XLogP2.49
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62664549
4-bromo-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62657874
N-(3-aminobutyl)-3-bromo-4-methylbenzamide
CID 81476590
3-bromo-N-[2-(ethylamino)ethyl]-4-methylbenzamide;hydrochloride
CID 119508624
6-[(3-bromo-4-methylbenzoyl)amino]-4-methylhexanoic acid
CID 81470620
3-bromo-4-methyl-N-(2-sulfamoylethyl)benzamide
CID 71982585
N-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide
CID 79466852
3-bromo-N-(5-hydroxypentyl)-4-methylbenzamide
CID 107317891
3-bromo-N-(2-bromo-4-methylpentyl)-4-methylbenzamide
CID 107157706
3-bromo-4-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide
CID 79465134
3-bromo-N-[2-(2-methoxyethoxy)ethyl]-4-methylbenzamide
CID 79466673
2-[(3-bromo-4-methylbenzoyl)amino]ethyl carbamate
CID 83203375

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide?
The IUPAC name of 3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide (CID 81476107) is 3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide.
What is the SMILES notation for 3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide?
The canonical SMILES for 3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide is Cc1ccc(C(=O)NCCNC(C)C)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide?
The InChIKey is VNZKIZVYPAZFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-9(2)15-6-7-16-13(17)11-5-4-10(3)12(14)8-11/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide?
3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide has a molecular weight of 299.21 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide is sourced from PubChem (CID 81476107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).