4-[(4-bromo-2-ethylanilino)methyl]-N-methylbenzamide

C17H19BrN2O — CID 81287721

IUPAC4-[(4-bromo-2-ethylanilino)methyl]-N-methylbenzamide
SMILESCCc1cc(Br)ccc1NCc1ccc(C(=O)NC)cc1
InChIInChI=1S/C17H19BrN2O/c1-3-13-10-15(18)8-9-16(13)20-11-12-4-6-14(7-5-12)17(21)19-2/h4-10,20H,3,11H2,1-2H3,(H,19,21)
InChIKeyWPUBVXDZOFJIKF-UHFFFAOYSA-N
MW347.26 g/mol
LogP3.98
Rot. Bonds5

About 4-[(4-bromo-2-ethylanilino)methyl]-N-methylbenzamide

4-[(4-bromo-2-ethylanilino)methyl]-N-methylbenzamide (PubChem CID 81287721) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is 4-[(4-bromo-2-ethylanilino)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(4-bromo-2-ethylanilino)methyl]-N-methylbenzamide
PubChem CID81287721
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name4-[(4-bromo-2-ethylanilino)methyl]-N-methylbenzamide
SMILESCCc1cc(Br)ccc1NCc1ccc(C(=O)NC)cc1
InChIInChI=1S/C17H19BrN2O/c1-3-13-10-15(18)8-9-16(13)20-11-12-4-6-14(7-5-12)17(21)19-2/h4-10,20H,3,11H2,1-2H3,(H,19,21)
InChIKeyWPUBVXDZOFJIKF-UHFFFAOYSA-N
XLogP3.98
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-2-ethylaniline
CID 81292228
3-[(5-bromo-2-fluorophenyl)methylamino]-N,4-dimethylbenzamide
CID 43726850
4-[(2-fluoroanilino)methyl]-N-methylbenzamide
CID 54888541
3-amino-4-[[4-(hydroxymethyl)phenyl]methylamino]-N-methylbenzamide
CID 107231481
4-[(4-chloro-2-cyanoanilino)methyl]-N-methylbenzamide
CID 133285780
3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid
CID 106900797
4-bromo-2-ethyl-N-[[3-(methoxymethyl)phenyl]methyl]aniline
CID 81292705
3-amino-4-[(4-fluorophenyl)methylamino]-N-methylbenzamide
CID 82988834
2-bromo-4-[(4-bromo-2-ethylanilino)methyl]-6-methoxyphenol
CID 81287311
4-amino-3-[(3-bromophenyl)methylamino]-N-methylbenzamide
CID 63357345
N-[(4-bromophenyl)methyl]-4-ethylbenzamide
CID 61400403
N-methyl-4-[(4-propylanilino)methyl]benzamide
CID 60980914

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-ethylanilino)methyl]-N-methylbenzamide?
The IUPAC name of 4-[(4-bromo-2-ethylanilino)methyl]-N-methylbenzamide (CID 81287721) is 4-[(4-bromo-2-ethylanilino)methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(4-bromo-2-ethylanilino)methyl]-N-methylbenzamide?
The canonical SMILES for 4-[(4-bromo-2-ethylanilino)methyl]-N-methylbenzamide is CCc1cc(Br)ccc1NCc1ccc(C(=O)NC)cc1.
What is the InChIKey of 4-[(4-bromo-2-ethylanilino)methyl]-N-methylbenzamide?
The InChIKey is WPUBVXDZOFJIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c1-3-13-10-15(18)8-9-16(13)20-11-12-4-6-14(7-5-12)17(21)19-2/h4-10,20H,3,11H2,1-2H3,(H,19,21).
What are the key properties of 4-[(4-bromo-2-ethylanilino)methyl]-N-methylbenzamide?
4-[(4-bromo-2-ethylanilino)methyl]-N-methylbenzamide has a molecular weight of 347.26 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-ethylanilino)methyl]-N-methylbenzamide is sourced from PubChem (CID 81287721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).