N-butan-2-yl-3-[(5-fluoro-2-nitrophenyl)methylamino]propanamide

C14H20FN3O3 — CID 61021217

IUPACN-butan-2-yl-3-[(5-fluoro-2-nitrophenyl)methylamino]propanamide
SMILESCCC(C)NC(=O)CCNCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20FN3O3/c1-3-10(2)17-14(19)6-7-16-9-11-8-12(15)4-5-13(11)18(20)21/h4-5,8,10,16H,3,6-7,9H2,1-2H3,(H,17,19)
InChIKeyBFFAOJUQFJQIEA-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.13
Rot. Bonds8

About N-butan-2-yl-3-[(5-fluoro-2-nitrophenyl)methylamino]propanamide

N-butan-2-yl-3-[(5-fluoro-2-nitrophenyl)methylamino]propanamide (PubChem CID 61021217) has the molecular formula C14H20FN3O3 and a molecular weight of 297.33 g/mol. Its IUPAC name is N-butan-2-yl-3-[(5-fluoro-2-nitrophenyl)methylamino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[(5-fluoro-2-nitrophenyl)methylamino]propanamide
PubChem CID61021217
Molecular FormulaC14H20FN3O3
Molecular Weight297.33 g/mol
Exact Mass297.15
IUPAC NameN-butan-2-yl-3-[(5-fluoro-2-nitrophenyl)methylamino]propanamide
SMILESCCC(C)NC(=O)CCNCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20FN3O3/c1-3-10(2)17-14(19)6-7-16-9-11-8-12(15)4-5-13(11)18(20)21/h4-5,8,10,16H,3,6-7,9H2,1-2H3,(H,17,19)
InChIKeyBFFAOJUQFJQIEA-UHFFFAOYSA-N
XLogP2.13
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.13
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 N-butan-2-yl-3-[(5-fluoro-2-nitrophenyl)methylamino]propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[(5-fluoro-2-nitrophenyl)methylamino]propanamide?
The IUPAC name of N-butan-2-yl-3-[(5-fluoro-2-nitrophenyl)methylamino]propanamide (CID 61021217) is N-butan-2-yl-3-[(5-fluoro-2-nitrophenyl)methylamino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[(5-fluoro-2-nitrophenyl)methylamino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[(5-fluoro-2-nitrophenyl)methylamino]propanamide is CCC(C)NC(=O)CCNCc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-butan-2-yl-3-[(5-fluoro-2-nitrophenyl)methylamino]propanamide?
The InChIKey is BFFAOJUQFJQIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O3/c1-3-10(2)17-14(19)6-7-16-9-11-8-12(15)4-5-13(11)18(20)21/h4-5,8,10,16H,3,6-7,9H2,1-2H3,(H,17,19).
What are the key properties of N-butan-2-yl-3-[(5-fluoro-2-nitrophenyl)methylamino]propanamide?
N-butan-2-yl-3-[(5-fluoro-2-nitrophenyl)methylamino]propanamide has a molecular weight of 297.33 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[(5-fluoro-2-nitrophenyl)methylamino]propanamide is sourced from PubChem (CID 61021217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).