2-methyl-4-(methylamino)-1-(3-nitrophenyl)butan-1-one

C12H16N2O3 — CID 20528469

IUPAC2-methyl-4-(methylamino)-1-(3-nitrophenyl)butan-1-one
SMILESCNCCC(C)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O3/c1-9(6-7-13-2)12(15)10-4-3-5-11(8-10)14(16)17/h3-5,8-9,13H,6-7H2,1-2H3
InChIKeyZIILGZQEKJZSIR-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.02
Rot. Bonds6

About 2-methyl-4-(methylamino)-1-(3-nitrophenyl)butan-1-one

2-methyl-4-(methylamino)-1-(3-nitrophenyl)butan-1-one (PubChem CID 20528469) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-methyl-4-(methylamino)-1-(3-nitrophenyl)butan-1-one.

Molecular Properties

Compound Name2-methyl-4-(methylamino)-1-(3-nitrophenyl)butan-1-one
PubChem CID20528469
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-methyl-4-(methylamino)-1-(3-nitrophenyl)butan-1-one
SMILESCNCCC(C)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O3/c1-9(6-7-13-2)12(15)10-4-3-5-11(8-10)14(16)17/h3-5,8-9,13H,6-7H2,1-2H3
InChIKeyZIILGZQEKJZSIR-UHFFFAOYSA-N
XLogP2.02
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.02
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-chloro-4-(methylamino)-1-(3-nitrophenyl)butan-1-one
CID 20528445
3-methyl-4-(3-nitrophenyl)-4-oxobutanenitrile
CID 22768930
2-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 80538103
1-(3-aminophenyl)-2-methyl-4-(methylamino)butan-1-one;hydrochloride
CID 20528448
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
2-(tert-butylamino)-1-(3-nitrophenyl)propan-1-one
CID 45141378
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119382495
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120829926
4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid
CID 82684189
3-methylbutyl 3-nitrobenzoate
CID 14027693
1-(3-nitrophenyl)-2-pyridin-4-ylpropan-1-one
CID 66469823

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(methylamino)-1-(3-nitrophenyl)butan-1-one?
The IUPAC name of 2-methyl-4-(methylamino)-1-(3-nitrophenyl)butan-1-one (CID 20528469) is 2-methyl-4-(methylamino)-1-(3-nitrophenyl)butan-1-one.
What is the SMILES notation for 2-methyl-4-(methylamino)-1-(3-nitrophenyl)butan-1-one?
The canonical SMILES for 2-methyl-4-(methylamino)-1-(3-nitrophenyl)butan-1-one is CNCCC(C)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-4-(methylamino)-1-(3-nitrophenyl)butan-1-one?
The InChIKey is ZIILGZQEKJZSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9(6-7-13-2)12(15)10-4-3-5-11(8-10)14(16)17/h3-5,8-9,13H,6-7H2,1-2H3.
What are the key properties of 2-methyl-4-(methylamino)-1-(3-nitrophenyl)butan-1-one?
2-methyl-4-(methylamino)-1-(3-nitrophenyl)butan-1-one has a molecular weight of 236.27 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(methylamino)-1-(3-nitrophenyl)butan-1-one is sourced from PubChem (CID 20528469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).