2-(tert-butylamino)-1-(3-nitrophenyl)propan-1-one

C13H18N2O3 — CID 45141378

IUPAC2-(tert-butylamino)-1-(3-nitrophenyl)propan-1-one
SMILESCC(NC(C)(C)C)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3/c1-9(14-13(2,3)4)12(16)10-6-5-7-11(8-10)15(17)18/h5-9,14H,1-4H3
InChIKeyDDDMGCMKOCLAAT-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.55
Rot. Bonds4

About 2-(tert-butylamino)-1-(3-nitrophenyl)propan-1-one

2-(tert-butylamino)-1-(3-nitrophenyl)propan-1-one (PubChem CID 45141378) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(3-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(3-nitrophenyl)propan-1-one
PubChem CID45141378
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-(tert-butylamino)-1-(3-nitrophenyl)propan-1-one
SMILESCC(NC(C)(C)C)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3/c1-9(14-13(2,3)4)12(16)10-6-5-7-11(8-10)15(17)18/h5-9,14H,1-4H3
InChIKeyDDDMGCMKOCLAAT-UHFFFAOYSA-N
XLogP2.55
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.55
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

2-methyl-4-(methylamino)-1-(3-nitrophenyl)butan-1-one
CID 20528469
1-(3-nitrophenyl)-2-pyridin-4-ylpropan-1-one
CID 66469823
3-methyl-4-(3-nitrophenyl)-4-oxobutanenitrile
CID 22768930
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
N-tert-butyl-2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoacetamide
CID 3108515
N-tert-butyl-2-(3-nitroanilino)propanamide
CID 115573854
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51162924
ethane;methyl 3-nitrobenzoate
CID 166455377
3-nitro-N-[1-oxo-1-(1-thiophen-2-ylethylamino)propan-2-yl]benzamide
CID 112766153
4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione
CID 114249528
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7866133

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-(3-nitrophenyl)propan-1-one?
The IUPAC name of 2-(tert-butylamino)-1-(3-nitrophenyl)propan-1-one (CID 45141378) is 2-(tert-butylamino)-1-(3-nitrophenyl)propan-1-one.
What is the SMILES notation for 2-(tert-butylamino)-1-(3-nitrophenyl)propan-1-one?
The canonical SMILES for 2-(tert-butylamino)-1-(3-nitrophenyl)propan-1-one is CC(NC(C)(C)C)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(tert-butylamino)-1-(3-nitrophenyl)propan-1-one?
The InChIKey is DDDMGCMKOCLAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(14-13(2,3)4)12(16)10-6-5-7-11(8-10)15(17)18/h5-9,14H,1-4H3.
What are the key properties of 2-(tert-butylamino)-1-(3-nitrophenyl)propan-1-one?
2-(tert-butylamino)-1-(3-nitrophenyl)propan-1-one has a molecular weight of 250.30 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-(3-nitrophenyl)propan-1-one is sourced from PubChem (CID 45141378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).