3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-methylbenzamide

C17H19BrN2O — CID 104852189

IUPAC3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)Nc2cccc(CN(C)C)c2)c1
InChIInChI=1S/C17H19BrN2O/c1-12-7-14(10-15(18)8-12)17(21)19-16-6-4-5-13(9-16)11-20(2)3/h4-10H,11H2,1-3H3,(H,19,21)
InChIKeyZTBWEQKMMBXKEX-UHFFFAOYSA-N
MW347.26 g/mol
LogP4.07
Rot. Bonds4

About 3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-methylbenzamide

3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-methylbenzamide (PubChem CID 104852189) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is 3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-methylbenzamide
PubChem CID104852189
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)Nc2cccc(CN(C)C)c2)c1
InChIInChI=1S/C17H19BrN2O/c1-12-7-14(10-15(18)8-12)17(21)19-16-6-4-5-13(9-16)11-20(2)3/h4-10H,11H2,1-3H3,(H,19,21)
InChIKeyZTBWEQKMMBXKEX-UHFFFAOYSA-N
XLogP4.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[3-(hydroxymethyl)phenyl]-5-methylbenzamide
CID 104852214
3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-fluorobenzamide
CID 86990495
4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoic acid
CID 54173782
3-bromo-5-methyl-N-(3-propan-2-ylphenyl)benzamide
CID 86695860
3-(chloromethyl)-N-[3-[(dimethylamino)methyl]phenyl]benzamide
CID 43697953
methyl 4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoate
CID 54326665
3-bromo-N-(3-cyanophenyl)-5-methylbenzamide
CID 113460579
3-bromo-5-methyl-N-(3-methylsulfonylphenyl)benzamide
CID 104852044
N-[3-[(dimethylamino)methyl]phenyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 86932107
4-(acetamidomethyl)-N-[3-[(dimethylamino)methyl]phenyl]benzamide
CID 86931986
N-[3-[(dimethylamino)methyl]phenyl]-5-hydroxypyridine-3-carboxamide
CID 63860097
1-N,3-N,5-N-tris(3-ethylphenyl)benzene-1,3,5-tricarboxamide
CID 67992311

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-methylbenzamide?
The IUPAC name of 3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-methylbenzamide (CID 104852189) is 3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-methylbenzamide is Cc1cc(Br)cc(C(=O)Nc2cccc(CN(C)C)c2)c1.
What is the InChIKey of 3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-methylbenzamide?
The InChIKey is ZTBWEQKMMBXKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c1-12-7-14(10-15(18)8-12)17(21)19-16-6-4-5-13(9-16)11-20(2)3/h4-10H,11H2,1-3H3,(H,19,21).
What are the key properties of 3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-methylbenzamide?
3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-methylbenzamide has a molecular weight of 347.26 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-methylbenzamide is sourced from PubChem (CID 104852189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).