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

C16H18BrN3O — CID 107812862

IUPAC3-amino-4-bromo-N-[2-[(dimethylamino)methyl]phenyl]benzamide
SMILESCN(C)Cc1ccccc1NC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C16H18BrN3O/c1-20(2)10-12-5-3-4-6-15(12)19-16(21)11-7-8-13(17)14(18)9-11/h3-9H,10,18H2,1-2H3,(H,19,21)
InChIKeyAWKCFELWZKPHFL-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.35
Rot. Bonds4

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

3-amino-4-bromo-N-[2-[(dimethylamino)methyl]phenyl]benzamide (PubChem CID 107812862) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-amino-4-bromo-N-[2-[(dimethylamino)methyl]phenyl]benzamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-[2-[(dimethylamino)methyl]phenyl]benzamide
PubChem CID107812862
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name3-amino-4-bromo-N-[2-[(dimethylamino)methyl]phenyl]benzamide
SMILESCN(C)Cc1ccccc1NC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C16H18BrN3O/c1-20(2)10-12-5-3-4-6-15(12)19-16(21)11-7-8-13(17)14(18)9-11/h3-9H,10,18H2,1-2H3,(H,19,21)
InChIKeyAWKCFELWZKPHFL-UHFFFAOYSA-N
XLogP3.35
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-[2-[(dimethylamino)methyl]phenyl]pyridine-3-carboxamide
CID 66464873
N-[2-[(dimethylamino)methyl]phenyl]-3-hydroxybenzamide
CID 110472375
N-[2-[(dimethylamino)methyl]phenyl]-3-fluoro-4-methylbenzamide
CID 31969058
3-amino-4-bromo-N-[3-chloro-2-(dimethylamino)phenyl]benzamide
CID 107812870
4-bromo-N-(2-ethylphenyl)-3-methylbenzamide
CID 112705717
4-amino-N-[2-(methoxymethyl)phenyl]-3-methylbenzamide
CID 43701008
3-amino-4-bromo-N-(2-ethyl-6-methylphenyl)benzamide
CID 61090453
N-[2-(aminomethyl)phenyl]-4-bromo-3-chlorobenzamide
CID 81295178
N-[2-[(dimethylamino)methyl]phenyl]acetamide;ethane
CID 142252989
3-amino-4-bromo-N-[5-chloro-2-(dimethylamino)phenyl]benzamide
CID 107812913
2-amino-N-[2-[(dimethylamino)methyl]phenyl]acetamide
CID 43695681
3-amino-4-bromo-N-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 61094065

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-[2-[(dimethylamino)methyl]phenyl]benzamide?
The IUPAC name of 3-amino-4-bromo-N-[2-[(dimethylamino)methyl]phenyl]benzamide (CID 107812862) is 3-amino-4-bromo-N-[2-[(dimethylamino)methyl]phenyl]benzamide.
What is the SMILES notation for 3-amino-4-bromo-N-[2-[(dimethylamino)methyl]phenyl]benzamide?
The canonical SMILES for 3-amino-4-bromo-N-[2-[(dimethylamino)methyl]phenyl]benzamide is CN(C)Cc1ccccc1NC(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-amino-4-bromo-N-[2-[(dimethylamino)methyl]phenyl]benzamide?
The InChIKey is AWKCFELWZKPHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-20(2)10-12-5-3-4-6-15(12)19-16(21)11-7-8-13(17)14(18)9-11/h3-9H,10,18H2,1-2H3,(H,19,21).
What are the key properties of 3-amino-4-bromo-N-[2-[(dimethylamino)methyl]phenyl]benzamide?
3-amino-4-bromo-N-[2-[(dimethylamino)methyl]phenyl]benzamide has a molecular weight of 348.24 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-[2-[(dimethylamino)methyl]phenyl]benzamide is sourced from PubChem (CID 107812862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).