4-(aminomethyl)-N-(2-bromo-4-nitrophenyl)benzamide

C14H12BrN3O3 — CID 43710479

IUPAC4-(aminomethyl)-N-(2-bromo-4-nitrophenyl)benzamide
SMILESNCc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C14H12BrN3O3/c15-12-7-11(18(20)21)5-6-13(12)17-14(19)10-3-1-9(8-16)2-4-10/h1-7H,8,16H2,(H,17,19)
InChIKeyAOARTYZCTCTRSM-UHFFFAOYSA-N
MW350.17 g/mol
LogP3.07
Rot. Bonds4

About 4-(aminomethyl)-N-(2-bromo-4-nitrophenyl)benzamide

4-(aminomethyl)-N-(2-bromo-4-nitrophenyl)benzamide (PubChem CID 43710479) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(2-bromo-4-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(2-bromo-4-nitrophenyl)benzamide
PubChem CID43710479
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name4-(aminomethyl)-N-(2-bromo-4-nitrophenyl)benzamide
SMILESNCc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C14H12BrN3O3/c15-12-7-11(18(20)21)5-6-13(12)17-14(19)10-3-1-9(8-16)2-4-10/h1-7H,8,16H2,(H,17,19)
InChIKeyAOARTYZCTCTRSM-UHFFFAOYSA-N
XLogP3.07
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-N-(4-nitrophenyl)benzamide
CID 43426870
N-(2-bromo-4-nitrophenyl)-6-hydrazinylpyridine-3-carboxamide
CID 107810326
4-[3-(aminomethyl)phenyl]-N-(2-hydroxy-5-nitrophenyl)benzamide
CID 166392215
N-[3-(aminomethyl)phenyl]-4-nitrobenzamide
CID 63254682
1-(aminomethyl)-N-(2-bromo-4-nitrophenyl)cyclobutane-1-carboxamide
CID 115447730
4-(chloromethyl)-N-(2-hydroxy-4-nitrophenyl)benzamide
CID 107743843
4-bromo-N-(2-methoxy-4-nitrophenyl)benzamide
CID 5234028
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-4-fluorobenzamide
CID 4945834
6-amino-N-(2-bromo-4-nitrophenyl)pyridazine-3-carboxamide
CID 107810243
2-bromo-N-(2-bromo-4-nitrophenyl)-5-methylbenzamide
CID 81109764
4-(aminomethyl)-N-(2-methyl-3-nitrophenyl)benzamide
CID 43708480
3-amino-N-(2-bromo-4-nitrophenyl)butanamide
CID 60841229

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(2-bromo-4-nitrophenyl)benzamide?
The IUPAC name of 4-(aminomethyl)-N-(2-bromo-4-nitrophenyl)benzamide (CID 43710479) is 4-(aminomethyl)-N-(2-bromo-4-nitrophenyl)benzamide.
What is the SMILES notation for 4-(aminomethyl)-N-(2-bromo-4-nitrophenyl)benzamide?
The canonical SMILES for 4-(aminomethyl)-N-(2-bromo-4-nitrophenyl)benzamide is NCc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc1.
What is the InChIKey of 4-(aminomethyl)-N-(2-bromo-4-nitrophenyl)benzamide?
The InChIKey is AOARTYZCTCTRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c15-12-7-11(18(20)21)5-6-13(12)17-14(19)10-3-1-9(8-16)2-4-10/h1-7H,8,16H2,(H,17,19).
What are the key properties of 4-(aminomethyl)-N-(2-bromo-4-nitrophenyl)benzamide?
4-(aminomethyl)-N-(2-bromo-4-nitrophenyl)benzamide has a molecular weight of 350.17 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(2-bromo-4-nitrophenyl)benzamide is sourced from PubChem (CID 43710479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).