2-[(4-nitrophenyl)methylamino]-N-propan-2-ylacetamide

C12H17N3O3 — CID 43399991

IUPAC2-[(4-nitrophenyl)methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17N3O3/c1-9(2)14-12(16)8-13-7-10-3-5-11(6-4-10)15(17)18/h3-6,9,13H,7-8H2,1-2H3,(H,14,16)
InChIKeyRUYQXWPFKWMYCE-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.21
Rot. Bonds6

About 2-[(4-nitrophenyl)methylamino]-N-propan-2-ylacetamide

2-[(4-nitrophenyl)methylamino]-N-propan-2-ylacetamide (PubChem CID 43399991) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methylamino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methylamino]-N-propan-2-ylacetamide
PubChem CID43399991
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[(4-nitrophenyl)methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17N3O3/c1-9(2)14-12(16)8-13-7-10-3-5-11(6-4-10)15(17)18/h3-6,9,13H,7-8H2,1-2H3,(H,14,16)
InChIKeyRUYQXWPFKWMYCE-UHFFFAOYSA-N
XLogP1.21
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.21
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'}

Analyze 2-[(4-nitrophenyl)methylamino]-N-propan-2-ylacetamide 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

N-methyl-2-[(4-nitrophenyl)methylamino]acetamide
CID 43214518
2-[(4-nitrophenyl)methylamino]-N-phenylacetamide
CID 60875406
2-methyl-N-[(4-nitrophenyl)methyl]prop-2-en-1-amine
CID 62331333
N-(2-methoxyethyl)-2-[(4-nitrophenyl)methylamino]acetamide
CID 60691812
4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9299693
N-(3-methylbutan-2-yl)-2-[2-(4-nitrophenyl)ethylamino]acetamide
CID 61489263
2-[(4-nitrophenyl)methylamino]propanamide
CID 43402378
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402
2-(benzylamino)-N-(4-nitrophenyl)acetamide
CID 2985655
2-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 60875208
3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol
CID 66092473
N-cyclopropyl-N-methyl-2-[(4-nitrophenyl)methylamino]acetamide
CID 61488726

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methylamino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(4-nitrophenyl)methylamino]-N-propan-2-ylacetamide (CID 43399991) is 2-[(4-nitrophenyl)methylamino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(4-nitrophenyl)methylamino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(4-nitrophenyl)methylamino]-N-propan-2-ylacetamide is CC(C)NC(=O)CNCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(4-nitrophenyl)methylamino]-N-propan-2-ylacetamide?
The InChIKey is RUYQXWPFKWMYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9(2)14-12(16)8-13-7-10-3-5-11(6-4-10)15(17)18/h3-6,9,13H,7-8H2,1-2H3,(H,14,16).
What are the key properties of 2-[(4-nitrophenyl)methylamino]-N-propan-2-ylacetamide?
2-[(4-nitrophenyl)methylamino]-N-propan-2-ylacetamide has a molecular weight of 251.29 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 43399991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).