N-[3-(4-bromo-N-methyl-2-nitroanilino)propyl]acetamide

C12H16BrN3O3 — CID 133303962

IUPACN-[3-(4-bromo-N-methyl-2-nitroanilino)propyl]acetamide
SMILESCC(=O)NCCCN(C)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrN3O3/c1-9(17)14-6-3-7-15(2)11-5-4-10(13)8-12(11)16(18)19/h4-5,8H,3,6-7H2,1-2H3,(H,14,17)
InChIKeyBACKOFLDSSGGEK-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.32
Rot. Bonds6

About N-[3-(4-bromo-N-methyl-2-nitroanilino)propyl]acetamide

N-[3-(4-bromo-N-methyl-2-nitroanilino)propyl]acetamide (PubChem CID 133303962) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is N-[3-(4-bromo-N-methyl-2-nitroanilino)propyl]acetamide.

Molecular Properties

Compound NameN-[3-(4-bromo-N-methyl-2-nitroanilino)propyl]acetamide
PubChem CID133303962
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC NameN-[3-(4-bromo-N-methyl-2-nitroanilino)propyl]acetamide
SMILESCC(=O)NCCCN(C)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16BrN3O3/c1-9(17)14-6-3-7-15(2)11-5-4-10(13)8-12(11)16(18)19/h4-5,8H,3,6-7H2,1-2H3,(H,14,17)
InChIKeyBACKOFLDSSGGEK-UHFFFAOYSA-N
XLogP2.32
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-(4-bromo-N-methyl-2-nitroanilino)propyl]acetamide 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

4-bromo-N-methyl-2-nitro-N-(3-phenylpropyl)aniline
CID 63462520
4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline
CID 65488505
4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid
CID 65341481
4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline
CID 63463828
(2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol
CID 97020173
2-(4-bromo-N-butyl-2-nitroanilino)ethanol
CID 61448290
2-(4-bromo-N-methyl-2-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 47014309
2-(4-iodo-N-methyl-2-nitroanilino)ethanol
CID 66081720
3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid
CID 66066231
4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline
CID 63462025
4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline
CID 60724776
N-[3-[(4-amino-5-nitropyrimidin-2-yl)-methylamino]propyl]acetamide
CID 133303902

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-N-methyl-2-nitroanilino)propyl]acetamide?
The IUPAC name of N-[3-(4-bromo-N-methyl-2-nitroanilino)propyl]acetamide (CID 133303962) is N-[3-(4-bromo-N-methyl-2-nitroanilino)propyl]acetamide.
What is the SMILES notation for N-[3-(4-bromo-N-methyl-2-nitroanilino)propyl]acetamide?
The canonical SMILES for N-[3-(4-bromo-N-methyl-2-nitroanilino)propyl]acetamide is CC(=O)NCCCN(C)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-(4-bromo-N-methyl-2-nitroanilino)propyl]acetamide?
The InChIKey is BACKOFLDSSGGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-9(17)14-6-3-7-15(2)11-5-4-10(13)8-12(11)16(18)19/h4-5,8H,3,6-7H2,1-2H3,(H,14,17).
What are the key properties of N-[3-(4-bromo-N-methyl-2-nitroanilino)propyl]acetamide?
N-[3-(4-bromo-N-methyl-2-nitroanilino)propyl]acetamide has a molecular weight of 330.18 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-N-methyl-2-nitroanilino)propyl]acetamide is sourced from PubChem (CID 133303962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).