3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzamide

C16H17BrN2O — CID 61094065

IUPAC3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzamide
SMILESCc1ccccc1CN(C)C(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C16H17BrN2O/c1-11-5-3-4-6-13(11)10-19(2)16(20)12-7-8-14(17)15(18)9-12/h3-9H,10,18H2,1-2H3
InChIKeyHYTRKKSDYOMOIV-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.61
Rot. Bonds3

About 3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzamide

3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzamide (PubChem CID 61094065) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzamide
PubChem CID61094065
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzamide
SMILESCc1ccccc1CN(C)C(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C16H17BrN2O/c1-11-5-3-4-6-13(11)10-19(2)16(20)12-7-8-14(17)15(18)9-12/h3-9H,10,18H2,1-2H3
InChIKeyHYTRKKSDYOMOIV-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

3-amino-4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 43574048
4-amino-3-methoxy-N-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 104782446
3-amino-N-[(2-hydroxyphenyl)methyl]-N,4-dimethylbenzamide
CID 60963333
2-amino-N,5-dimethyl-N-[(2-methylphenyl)methyl]benzamide
CID 62073809
3-bromo-N-[(2-bromophenyl)methyl]-N,4-dimethylbenzamide
CID 81472236
4-fluoro-N,3-dimethyl-N-[(2-methylphenyl)methyl]benzamide
CID 63213046
3-amino-N-[(2-chlorophenyl)methyl]-N,4-dimethylbenzamide
CID 60937650
4-hydroxy-N-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 60631099
3-hydroxy-N-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 60636386
3-amino-N-[(2-methoxyphenyl)methyl]-N,4-dimethylbenzamide
CID 61027377
4-(ethylamino)-N-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 62175917
3-amino-4-bromo-N-ethyl-N-(2-methylphenyl)benzamide
CID 61091736

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzamide?
The IUPAC name of 3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzamide (CID 61094065) is 3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzamide.
What is the SMILES notation for 3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzamide?
The canonical SMILES for 3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzamide is Cc1ccccc1CN(C)C(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzamide?
The InChIKey is HYTRKKSDYOMOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c1-11-5-3-4-6-13(11)10-19(2)16(20)12-7-8-14(17)15(18)9-12/h3-9H,10,18H2,1-2H3.
What are the key properties of 3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzamide?
3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzamide 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 3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzamide is sourced from PubChem (CID 61094065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).