N-(4-bromophenyl)-4-[2-(dimethylamino)ethylamino]-3-nitrobenzamide

C17H19BrN4O3 — CID 59529894

IUPACN-(4-bromophenyl)-4-[2-(dimethylamino)ethylamino]-3-nitrobenzamide
SMILESCN(C)CCNc1ccc(C(=O)Nc2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19BrN4O3/c1-21(2)10-9-19-15-8-3-12(11-16(15)22(24)25)17(23)20-14-6-4-13(18)5-7-14/h3-8,11,19H,9-10H2,1-2H3,(H,20,23)
InChIKeyZYJRYVVCNMHMDR-UHFFFAOYSA-N
MW407.27 g/mol
LogP3.58
Rot. Bonds7

About N-(4-bromophenyl)-4-[2-(dimethylamino)ethylamino]-3-nitrobenzamide

N-(4-bromophenyl)-4-[2-(dimethylamino)ethylamino]-3-nitrobenzamide (PubChem CID 59529894) has the molecular formula C17H19BrN4O3 and a molecular weight of 407.27 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[2-(dimethylamino)ethylamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[2-(dimethylamino)ethylamino]-3-nitrobenzamide
PubChem CID59529894
Molecular FormulaC17H19BrN4O3
Molecular Weight407.27 g/mol
Exact Mass406.06
IUPAC NameN-(4-bromophenyl)-4-[2-(dimethylamino)ethylamino]-3-nitrobenzamide
SMILESCN(C)CCNc1ccc(C(=O)Nc2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H19BrN4O3/c1-21(2)10-9-19-15-8-3-12(11-16(15)22(24)25)17(23)20-14-6-4-13(18)5-7-14/h3-8,11,19H,9-10H2,1-2H3,(H,20,23)
InChIKeyZYJRYVVCNMHMDR-UHFFFAOYSA-N
XLogP3.58
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149
methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate
CID 19811345
N-(4-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27825616
N-(4-ethylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27826267
4-[3-(dipropylamino)propylamino]-3-nitro-N-(4-propan-2-ylphenyl)benzamide
CID 44522366
4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide
CID 47446312
4-(2-aminoethylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 2947816
N-(4-chlorophenyl)-4-[2-(dimethylamino)ethylamino]-3-methylbenzamide
CID 175893681
[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]methanol
CID 122538724
2-[4-[(3-chloro-4-methylphenyl)carbamoyl]-2-nitroanilino]ethylazanium
CID 7327095
4-[3-(dipropylamino)propylamino]-N-(3-methylphenyl)-3-nitrobenzamide;hydrochloride
CID 126479522
4-bromo-N-[3-[(4-bromobenzoyl)amino]-4-nitrophenyl]benzamide
CID 3458872

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[2-(dimethylamino)ethylamino]-3-nitrobenzamide?
The IUPAC name of N-(4-bromophenyl)-4-[2-(dimethylamino)ethylamino]-3-nitrobenzamide (CID 59529894) is N-(4-bromophenyl)-4-[2-(dimethylamino)ethylamino]-3-nitrobenzamide.
What is the SMILES notation for N-(4-bromophenyl)-4-[2-(dimethylamino)ethylamino]-3-nitrobenzamide?
The canonical SMILES for N-(4-bromophenyl)-4-[2-(dimethylamino)ethylamino]-3-nitrobenzamide is CN(C)CCNc1ccc(C(=O)Nc2ccc(Br)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-bromophenyl)-4-[2-(dimethylamino)ethylamino]-3-nitrobenzamide?
The InChIKey is ZYJRYVVCNMHMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O3/c1-21(2)10-9-19-15-8-3-12(11-16(15)22(24)25)17(23)20-14-6-4-13(18)5-7-14/h3-8,11,19H,9-10H2,1-2H3,(H,20,23).
What are the key properties of N-(4-bromophenyl)-4-[2-(dimethylamino)ethylamino]-3-nitrobenzamide?
N-(4-bromophenyl)-4-[2-(dimethylamino)ethylamino]-3-nitrobenzamide has a molecular weight of 407.27 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[2-(dimethylamino)ethylamino]-3-nitrobenzamide is sourced from PubChem (CID 59529894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).