N-[(3-aminophenyl)methyl]-3-bromo-N,5-dimethylbenzamide

C16H17BrN2O — CID 104850560

IUPACN-[(3-aminophenyl)methyl]-3-bromo-N,5-dimethylbenzamide
SMILESCc1cc(Br)cc(C(=O)N(C)Cc2cccc(N)c2)c1
InChIInChI=1S/C16H17BrN2O/c1-11-6-13(9-14(17)7-11)16(20)19(2)10-12-4-3-5-15(18)8-12/h3-9H,10,18H2,1-2H3
InChIKeySMQFVVKJHVAVPF-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.61
Rot. Bonds3

About N-[(3-aminophenyl)methyl]-3-bromo-N,5-dimethylbenzamide

N-[(3-aminophenyl)methyl]-3-bromo-N,5-dimethylbenzamide (PubChem CID 104850560) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-3-bromo-N,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-3-bromo-N,5-dimethylbenzamide
PubChem CID104850560
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC NameN-[(3-aminophenyl)methyl]-3-bromo-N,5-dimethylbenzamide
SMILESCc1cc(Br)cc(C(=O)N(C)Cc2cccc(N)c2)c1
InChIInChI=1S/C16H17BrN2O/c1-11-6-13(9-14(17)7-11)16(20)19(2)10-12-4-3-5-15(18)8-12/h3-9H,10,18H2,1-2H3
InChIKeySMQFVVKJHVAVPF-UHFFFAOYSA-N
XLogP3.61
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3-aminophenyl)methyl]-3-bromo-N,5-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-[(3-fluorophenyl)methyl]-N,5-dimethylbenzamide
CID 104851856
N-[(3-aminophenyl)methyl]-N,3-dimethylbenzamide
CID 43457819
3-amino-N-[(3-bromophenyl)methyl]-N-methylbenzamide
CID 54916014
3-bromo-5-chloro-N-methyl-N-[(3-methylphenyl)methyl]benzamide
CID 107952081
3-bromo-N,5-dimethyl-N-(2-phenylethyl)benzamide
CID 104852356
N-[(3-aminophenyl)methyl]-2-chloro-N,4-dimethylbenzamide
CID 106860367
N-[(4-aminophenyl)methyl]-3-bromo-N-methylbenzamide
CID 43458071
3-bromo-N,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 113460696
N-[(3-aminophenyl)methyl]-N-methylacetamide
CID 28819680
N-[(3-aminophenyl)methyl]-3-methoxy-N,4-dimethylbenzamide
CID 43457763
N-[(3-aminophenyl)methyl]-3-hydroxy-N,2-dimethylbenzamide
CID 82826934
3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N,5-dimethylbenzamide
CID 104852084

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-3-bromo-N,5-dimethylbenzamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-3-bromo-N,5-dimethylbenzamide (CID 104850560) is N-[(3-aminophenyl)methyl]-3-bromo-N,5-dimethylbenzamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-3-bromo-N,5-dimethylbenzamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-3-bromo-N,5-dimethylbenzamide is Cc1cc(Br)cc(C(=O)N(C)Cc2cccc(N)c2)c1.
What is the InChIKey of N-[(3-aminophenyl)methyl]-3-bromo-N,5-dimethylbenzamide?
The InChIKey is SMQFVVKJHVAVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c1-11-6-13(9-14(17)7-11)16(20)19(2)10-12-4-3-5-15(18)8-12/h3-9H,10,18H2,1-2H3.
What are the key properties of N-[(3-aminophenyl)methyl]-3-bromo-N,5-dimethylbenzamide?
N-[(3-aminophenyl)methyl]-3-bromo-N,5-dimethylbenzamide has a molecular weight of 333.23 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-3-bromo-N,5-dimethylbenzamide is sourced from PubChem (CID 104850560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).