4-amino-N-[(5-bromo-2-methylphenyl)methyl]-N-methylbenzamide

C16H17BrN2O — CID 115161027

IUPAC4-amino-N-[(5-bromo-2-methylphenyl)methyl]-N-methylbenzamide
SMILESCc1ccc(Br)cc1CN(C)C(=O)c1ccc(N)cc1
InChIInChI=1S/C16H17BrN2O/c1-11-3-6-14(17)9-13(11)10-19(2)16(20)12-4-7-15(18)8-5-12/h3-9H,10,18H2,1-2H3
InChIKeyRKHROIFPRUJVEP-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.61
Rot. Bonds3

About 4-amino-N-[(5-bromo-2-methylphenyl)methyl]-N-methylbenzamide

4-amino-N-[(5-bromo-2-methylphenyl)methyl]-N-methylbenzamide (PubChem CID 115161027) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 4-amino-N-[(5-bromo-2-methylphenyl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-amino-N-[(5-bromo-2-methylphenyl)methyl]-N-methylbenzamide
PubChem CID115161027
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name4-amino-N-[(5-bromo-2-methylphenyl)methyl]-N-methylbenzamide
SMILESCc1ccc(Br)cc1CN(C)C(=O)c1ccc(N)cc1
InChIInChI=1S/C16H17BrN2O/c1-11-3-6-14(17)9-13(11)10-19(2)16(20)12-4-7-15(18)8-5-12/h3-9H,10,18H2,1-2H3
InChIKeyRKHROIFPRUJVEP-UHFFFAOYSA-N
XLogP3.61
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-bromo-2-methylphenyl)methyl]-1,3-dimethylurea
CID 115169289
N-[(4-aminophenyl)methyl]-3-bromo-N-methylbenzamide
CID 43458071
1-amino-N-[(5-bromo-2-methylphenyl)methyl]-N-methylcyclopropane-1-carboxamide
CID 115189906
3-amino-N-[(5-bromo-2-methylphenyl)methyl]-N,2,2-trimethylpropanamide
CID 115154703
3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 61094065
3-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbenzamide
CID 60938045
4-bromo-N-[(2-hydroxyphenyl)methyl]-N-methylbenzamide
CID 47230441
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2-dimethyl-5-sulfamoylbenzamide
CID 24544465
3-bromo-N-[(2-bromophenyl)methyl]-N,4-dimethylbenzamide
CID 81472236
4-[[(4-aminobenzoyl)-methylamino]methyl]benzamide
CID 60940099
3-amino-N-[(2-hydroxyphenyl)methyl]-N,4-dimethylbenzamide
CID 60963333
N-[(5-bromo-2-hydroxyphenyl)methyl]-4-(furan-2-yl)-N-methylbenzamide
CID 121269393

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(5-bromo-2-methylphenyl)methyl]-N-methylbenzamide?
The IUPAC name of 4-amino-N-[(5-bromo-2-methylphenyl)methyl]-N-methylbenzamide (CID 115161027) is 4-amino-N-[(5-bromo-2-methylphenyl)methyl]-N-methylbenzamide.
What is the SMILES notation for 4-amino-N-[(5-bromo-2-methylphenyl)methyl]-N-methylbenzamide?
The canonical SMILES for 4-amino-N-[(5-bromo-2-methylphenyl)methyl]-N-methylbenzamide is Cc1ccc(Br)cc1CN(C)C(=O)c1ccc(N)cc1.
What is the InChIKey of 4-amino-N-[(5-bromo-2-methylphenyl)methyl]-N-methylbenzamide?
The InChIKey is RKHROIFPRUJVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c1-11-3-6-14(17)9-13(11)10-19(2)16(20)12-4-7-15(18)8-5-12/h3-9H,10,18H2,1-2H3.
What are the key properties of 4-amino-N-[(5-bromo-2-methylphenyl)methyl]-N-methylbenzamide?
4-amino-N-[(5-bromo-2-methylphenyl)methyl]-N-methylbenzamide has a molecular weight of 333.23 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(5-bromo-2-methylphenyl)methyl]-N-methylbenzamide is sourced from PubChem (CID 115161027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).