N-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide

C14H21N3O3 — CID 115605393

IUPACN-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide
SMILESCC(C)(C)NC(=O)CCNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)16-13(18)8-9-15-10-11-4-6-12(7-5-11)17(19)20/h4-7,15H,8-10H2,1-3H3,(H,16,18)
InChIKeyRTKLSUJJPFOCBV-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.99
Rot. Bonds6

About N-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide

N-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide (PubChem CID 115605393) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide
PubChem CID115605393
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide
SMILESCC(C)(C)NC(=O)CCNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21N3O3/c1-14(2,3)16-13(18)8-9-15-10-11-4-6-12(7-5-11)17(19)20/h4-7,15H,8-10H2,1-3H3,(H,16,18)
InChIKeyRTKLSUJJPFOCBV-UHFFFAOYSA-N
XLogP1.99
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.99
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-tert-butyl-3-[(4-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

Related Compounds

N-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide
CID 115615824
N-tert-butyl-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192795
N-tert-butyl-2-[(4-nitrophenyl)methylcarbamoylamino]acetamide
CID 87034642
N-cyclopropyl-3-[(4-nitrophenyl)methylamino]propanamide
CID 62316575
N-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide
CID 112689884
4,4-dimethyl-6-[(4-nitrophenyl)methylamino]hexanoic acid
CID 65287617
N,N-diethyl-3-[(4-nitrophenyl)methylamino]propanamide
CID 60926865
4-[(4-nitrophenyl)methylamino]butanamide
CID 60865200
N-tert-butyl-3-[(5-chloro-2-nitrophenyl)methylamino]propanamide
CID 115642689
2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 61167196
N-tert-butyl-3-(naphthalen-2-ylmethylamino)propanamide
CID 115615842
N-methyl-2-[(4-nitrophenyl)methylamino]acetamide
CID 43214518

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide?
The IUPAC name of N-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide (CID 115605393) is N-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide.
What is the SMILES notation for N-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide?
The canonical SMILES for N-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide is CC(C)(C)NC(=O)CCNCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide?
The InChIKey is RTKLSUJJPFOCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-14(2,3)16-13(18)8-9-15-10-11-4-6-12(7-5-11)17(19)20/h4-7,15H,8-10H2,1-3H3,(H,16,18).
What are the key properties of N-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide?
N-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide has a molecular weight of 279.34 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide is sourced from PubChem (CID 115605393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).