3-amino-5-bromo-N-[(4-ethylphenyl)methyl]benzamide

C16H17BrN2O — CID 106899126

IUPAC3-amino-5-bromo-N-[(4-ethylphenyl)methyl]benzamide
SMILESCCc1ccc(CNC(=O)c2cc(N)cc(Br)c2)cc1
InChIInChI=1S/C16H17BrN2O/c1-2-11-3-5-12(6-4-11)10-19-16(20)13-7-14(17)9-15(18)8-13/h3-9H,2,10,18H2,1H3,(H,19,20)
InChIKeyVKLBYSNHNQHXJE-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.52
Rot. Bonds4

About 3-amino-5-bromo-N-[(4-ethylphenyl)methyl]benzamide

3-amino-5-bromo-N-[(4-ethylphenyl)methyl]benzamide (PubChem CID 106899126) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 3-amino-5-bromo-N-[(4-ethylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-[(4-ethylphenyl)methyl]benzamide
PubChem CID106899126
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name3-amino-5-bromo-N-[(4-ethylphenyl)methyl]benzamide
SMILESCCc1ccc(CNC(=O)c2cc(N)cc(Br)c2)cc1
InChIInChI=1S/C16H17BrN2O/c1-2-11-3-5-12(6-4-11)10-19-16(20)13-7-14(17)9-15(18)8-13/h3-9H,2,10,18H2,1H3,(H,19,20)
InChIKeyVKLBYSNHNQHXJE-UHFFFAOYSA-N
XLogP3.52
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(4-ethylphenyl)methyl]-5-methylbenzamide
CID 106899931
N-[(4-bromophenyl)methyl]-4-ethylbenzamide
CID 61400403
N-[(4-bromophenyl)methyl]-3,5-dimethylbenzamide
CID 61400488
4-bromo-N-[(4-ethylphenyl)methyl]-2,6-difluorobenzamide
CID 103746958
N-[[4-(aminomethyl)phenyl]methyl]-4-ethylbenzamide
CID 60918762
N-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-methylbenzamide
CID 115999593
3-amino-5-bromo-N-(2,2-difluoro-3-hydroxypropyl)benzamide
CID 114152440
3,5-dibromo-N-[(4-nitrophenyl)methyl]benzamide
CID 107980090
N-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-chlorobenzamide
CID 107939840
3-amino-5-bromo-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzamide
CID 114126786
3-amino-5-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 106301578
3-amino-N-[(4-bromophenyl)methyl]-4-ethoxybenzamide
CID 61090989

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-[(4-ethylphenyl)methyl]benzamide?
The IUPAC name of 3-amino-5-bromo-N-[(4-ethylphenyl)methyl]benzamide (CID 106899126) is 3-amino-5-bromo-N-[(4-ethylphenyl)methyl]benzamide.
What is the SMILES notation for 3-amino-5-bromo-N-[(4-ethylphenyl)methyl]benzamide?
The canonical SMILES for 3-amino-5-bromo-N-[(4-ethylphenyl)methyl]benzamide is CCc1ccc(CNC(=O)c2cc(N)cc(Br)c2)cc1.
What is the InChIKey of 3-amino-5-bromo-N-[(4-ethylphenyl)methyl]benzamide?
The InChIKey is VKLBYSNHNQHXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c1-2-11-3-5-12(6-4-11)10-19-16(20)13-7-14(17)9-15(18)8-13/h3-9H,2,10,18H2,1H3,(H,19,20).
What are the key properties of 3-amino-5-bromo-N-[(4-ethylphenyl)methyl]benzamide?
3-amino-5-bromo-N-[(4-ethylphenyl)methyl]benzamide has a molecular weight of 333.23 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-[(4-ethylphenyl)methyl]benzamide is sourced from PubChem (CID 106899126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).