3-[(4-bromo-2-nitrophenyl)methylamino]-N-tert-butylpropanamide

C14H20BrN3O3 — CID 114381505

IUPAC3-[(4-bromo-2-nitrophenyl)methylamino]-N-tert-butylpropanamide
SMILESCC(C)(C)NC(=O)CCNCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20BrN3O3/c1-14(2,3)17-13(19)6-7-16-9-10-4-5-11(15)8-12(10)18(20)21/h4-5,8,16H,6-7,9H2,1-3H3,(H,17,19)
InChIKeyUMFVPWILHQKXRW-UHFFFAOYSA-N
MW358.24 g/mol
LogP2.75
Rot. Bonds6

About 3-[(4-bromo-2-nitrophenyl)methylamino]-N-tert-butylpropanamide

3-[(4-bromo-2-nitrophenyl)methylamino]-N-tert-butylpropanamide (PubChem CID 114381505) has the molecular formula C14H20BrN3O3 and a molecular weight of 358.24 g/mol. Its IUPAC name is 3-[(4-bromo-2-nitrophenyl)methylamino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name3-[(4-bromo-2-nitrophenyl)methylamino]-N-tert-butylpropanamide
PubChem CID114381505
Molecular FormulaC14H20BrN3O3
Molecular Weight358.24 g/mol
Exact Mass357.07
IUPAC Name3-[(4-bromo-2-nitrophenyl)methylamino]-N-tert-butylpropanamide
SMILESCC(C)(C)NC(=O)CCNCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20BrN3O3/c1-14(2,3)17-13(19)6-7-16-9-10-4-5-11(15)8-12(10)18(20)21/h4-5,8,16H,6-7,9H2,1-3H3,(H,17,19)
InChIKeyUMFVPWILHQKXRW-UHFFFAOYSA-N
XLogP2.75
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 52.75
H-Bond Donors ≤ 52
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 3-[(4-bromo-2-nitrophenyl)methylamino]-N-tert-butylpropanamide 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-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide
CID 115714898
N-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide
CID 115642689
ethyl 4-[(4-bromo-2-nitrophenyl)methylamino]butanoate
CID 114381346
2-(4-bromo-2-nitrophenyl)acetohydrazide
CID 57010527
N-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide
CID 115615824
3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide
CID 114385628
N-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide
CID 115605393
N-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine
CID 114381112
2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335284
2-[2-[(4-bromo-2-nitrophenyl)methylamino]ethoxy]ethanol
CID 114381269
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine
CID 114380929

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-nitrophenyl)methylamino]-N-tert-butylpropanamide?
The IUPAC name of 3-[(4-bromo-2-nitrophenyl)methylamino]-N-tert-butylpropanamide (CID 114381505) is 3-[(4-bromo-2-nitrophenyl)methylamino]-N-tert-butylpropanamide.
What is the SMILES notation for 3-[(4-bromo-2-nitrophenyl)methylamino]-N-tert-butylpropanamide?
The canonical SMILES for 3-[(4-bromo-2-nitrophenyl)methylamino]-N-tert-butylpropanamide is CC(C)(C)NC(=O)CCNCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-bromo-2-nitrophenyl)methylamino]-N-tert-butylpropanamide?
The InChIKey is UMFVPWILHQKXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3/c1-14(2,3)17-13(19)6-7-16-9-10-4-5-11(15)8-12(10)18(20)21/h4-5,8,16H,6-7,9H2,1-3H3,(H,17,19).
What are the key properties of 3-[(4-bromo-2-nitrophenyl)methylamino]-N-tert-butylpropanamide?
3-[(4-bromo-2-nitrophenyl)methylamino]-N-tert-butylpropanamide has a molecular weight of 358.24 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-nitrophenyl)methylamino]-N-tert-butylpropanamide is sourced from PubChem (CID 114381505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).