3-amino-N-[(4-nitrophenyl)methyl]-N-propan-2-ylpropanamide

C13H19N3O3 — CID 119302700

IUPAC3-amino-N-[(4-nitrophenyl)methyl]-N-propan-2-ylpropanamide
SMILESCC(C)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)CCN
InChIInChI=1S/C13H19N3O3/c1-10(2)15(13(17)7-8-14)9-11-3-5-12(6-4-11)16(18)19/h3-6,10H,7-9,14H2,1-2H3
InChIKeyARBHEXJRGKMTCV-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.68
Rot. Bonds6

About 3-amino-N-[(4-nitrophenyl)methyl]-N-propan-2-ylpropanamide

3-amino-N-[(4-nitrophenyl)methyl]-N-propan-2-ylpropanamide (PubChem CID 119302700) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-amino-N-[(4-nitrophenyl)methyl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-amino-N-[(4-nitrophenyl)methyl]-N-propan-2-ylpropanamide
PubChem CID119302700
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-amino-N-[(4-nitrophenyl)methyl]-N-propan-2-ylpropanamide
SMILESCC(C)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)CCN
InChIInChI=1S/C13H19N3O3/c1-10(2)15(13(17)7-8-14)9-11-3-5-12(6-4-11)16(18)19/h3-6,10H,7-9,14H2,1-2H3
InChIKeyARBHEXJRGKMTCV-UHFFFAOYSA-N
XLogP1.68
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-amino-N-[(4-methylphenyl)methyl]-N-propan-2-ylpropanamide
CID 92930297
4-amino-3-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylbutanamide
CID 120590125
3-amino-2-methyl-N-[(4-nitrophenyl)methyl]-3-phenyl-N-propan-2-ylpropanamide
CID 119747750
N-benzyl-3-(4-nitropyrazol-1-yl)-N-propan-2-ylpropanamide
CID 60573937
(2S,5R)-5-(aminomethyl)-N-[(4-nitrophenyl)methyl]-N-propan-2-yloxolane-2-carboxamide
CID 120789646
N-[(4-nitrophenyl)methyl]butanehydrazide
CID 178067833
3-amino-N-butan-2-yl-N-[(4-chlorophenyl)methyl]propanamide
CID 112501851
N-benzyl-3-(2-nitroanilino)-N-propan-2-ylpropanamide
CID 24628021
N-[(4-nitrophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;hydrochloride
CID 119302702
2-chloro-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-propan-2-ylacetamide
CID 125463838
N-benzyl-4-methyl-N-propan-2-ylpentanamide
CID 86978961
(2S)-2-amino-N-ethyl-N-[(4-nitrophenyl)methyl]propanamide
CID 66568438

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(4-nitrophenyl)methyl]-N-propan-2-ylpropanamide?
The IUPAC name of 3-amino-N-[(4-nitrophenyl)methyl]-N-propan-2-ylpropanamide (CID 119302700) is 3-amino-N-[(4-nitrophenyl)methyl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-amino-N-[(4-nitrophenyl)methyl]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-amino-N-[(4-nitrophenyl)methyl]-N-propan-2-ylpropanamide is CC(C)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)CCN.
What is the InChIKey of 3-amino-N-[(4-nitrophenyl)methyl]-N-propan-2-ylpropanamide?
The InChIKey is ARBHEXJRGKMTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-10(2)15(13(17)7-8-14)9-11-3-5-12(6-4-11)16(18)19/h3-6,10H,7-9,14H2,1-2H3.
What are the key properties of 3-amino-N-[(4-nitrophenyl)methyl]-N-propan-2-ylpropanamide?
3-amino-N-[(4-nitrophenyl)methyl]-N-propan-2-ylpropanamide has a molecular weight of 265.31 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(4-nitrophenyl)methyl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 119302700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).