2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromobenzamide

C16H15BrN2O — CID 79719160

IUPAC2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromobenzamide
SMILESNc1cc(Br)ccc1C(=O)NCC1Cc2ccccc21
InChIInChI=1S/C16H15BrN2O/c17-12-5-6-14(15(18)8-12)16(20)19-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11H,7,9,18H2,(H,19,20)
InChIKeySTILYQKKJDGXTF-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.10
Rot. Bonds3

About 2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromobenzamide

2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromobenzamide (PubChem CID 79719160) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromobenzamide.

Molecular Properties

Compound Name2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromobenzamide
PubChem CID79719160
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromobenzamide
SMILESNc1cc(Br)ccc1C(=O)NCC1Cc2ccccc21
InChIInChI=1S/C16H15BrN2O/c17-12-5-6-14(15(18)8-12)16(20)19-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11H,7,9,18H2,(H,19,20)
InChIKeySTILYQKKJDGXTF-UHFFFAOYSA-N
XLogP3.10
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.10
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

2,4-diamino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)benzamide
CID 61111657
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-4-chlorobenzamide
CID 103764250
5-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,4-difluorobenzamide
CID 61111839
2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-methoxybenzamide
CID 61111294
5-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3-dichlorobenzamide
CID 107184150
2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-fluorobenzamide
CID 66409561
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-(methylamino)pyridine-3-carboxamide
CID 66407816
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-chlorobenzamide
CID 81307342
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,6-dichloropyridine-3-carboxamide
CID 106993314
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-methylbenzamide
CID 115770192
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-oxoethyl]phenyl]acetamide
CID 166214928
4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,5-oxadiazole-3-carboxamide
CID 62688514

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromobenzamide?
The IUPAC name of 2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromobenzamide (CID 79719160) is 2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromobenzamide.
What is the SMILES notation for 2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromobenzamide?
The canonical SMILES for 2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromobenzamide is Nc1cc(Br)ccc1C(=O)NCC1Cc2ccccc21.
What is the InChIKey of 2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromobenzamide?
The InChIKey is STILYQKKJDGXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c17-12-5-6-14(15(18)8-12)16(20)19-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11H,7,9,18H2,(H,19,20).
What are the key properties of 2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromobenzamide?
2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromobenzamide has a molecular weight of 331.21 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromobenzamide is sourced from PubChem (CID 79719160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).