4-methyl-1-(2-nitrophenyl)-1-(propan-2-ylamino)pentan-3-one

C15H22N2O3 — CID 153305315

IUPAC4-methyl-1-(2-nitrophenyl)-1-(propan-2-ylamino)pentan-3-one
SMILESCC(C)NC(CC(=O)C(C)C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-10(2)15(18)9-13(16-11(3)4)12-7-5-6-8-14(12)17(19)20/h5-8,10-11,13,16H,9H2,1-4H3
InChIKeyHDAKOBFJJQJONA-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.25
Rot. Bonds7

About 4-methyl-1-(2-nitrophenyl)-1-(propan-2-ylamino)pentan-3-one

4-methyl-1-(2-nitrophenyl)-1-(propan-2-ylamino)pentan-3-one (PubChem CID 153305315) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-methyl-1-(2-nitrophenyl)-1-(propan-2-ylamino)pentan-3-one.

Molecular Properties

Compound Name4-methyl-1-(2-nitrophenyl)-1-(propan-2-ylamino)pentan-3-one
PubChem CID153305315
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-methyl-1-(2-nitrophenyl)-1-(propan-2-ylamino)pentan-3-one
SMILESCC(C)NC(CC(=O)C(C)C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H22N2O3/c1-10(2)15(18)9-13(16-11(3)4)12-7-5-6-8-14(12)17(19)20/h5-8,10-11,13,16H,9H2,1-4H3
InChIKeyHDAKOBFJJQJONA-UHFFFAOYSA-N
XLogP3.25
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.25
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

N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 43147503
methyl (3S)-3-(2-nitrophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate
CID 135070767
2-(2-nitrophenyl)propanethioic S-acid
CID 21317382
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
1-(2-nitrophenyl)-2-(propan-2-ylamino)ethanol
CID 54182099
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
[2-acetamido-2-(2-nitrophenyl)ethyl] acetate
CID 53394519
2-methyl-N-[3-[(4-methylphenyl)methylamino]-1-(2-nitrophenyl)-3-oxopropyl]propan(15N)amide
CID 59068445
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
(2S)-1-[1-(2-nitrophenyl)ethylamino]propan-2-ol
CID 103906316
2-[1-(2-nitrophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 115663609
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-nitrophenyl)-1-(propan-2-ylamino)pentan-3-one?
The IUPAC name of 4-methyl-1-(2-nitrophenyl)-1-(propan-2-ylamino)pentan-3-one (CID 153305315) is 4-methyl-1-(2-nitrophenyl)-1-(propan-2-ylamino)pentan-3-one.
What is the SMILES notation for 4-methyl-1-(2-nitrophenyl)-1-(propan-2-ylamino)pentan-3-one?
The canonical SMILES for 4-methyl-1-(2-nitrophenyl)-1-(propan-2-ylamino)pentan-3-one is CC(C)NC(CC(=O)C(C)C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-1-(2-nitrophenyl)-1-(propan-2-ylamino)pentan-3-one?
The InChIKey is HDAKOBFJJQJONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(2)15(18)9-13(16-11(3)4)12-7-5-6-8-14(12)17(19)20/h5-8,10-11,13,16H,9H2,1-4H3.
What are the key properties of 4-methyl-1-(2-nitrophenyl)-1-(propan-2-ylamino)pentan-3-one?
4-methyl-1-(2-nitrophenyl)-1-(propan-2-ylamino)pentan-3-one has a molecular weight of 278.35 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-nitrophenyl)-1-(propan-2-ylamino)pentan-3-one is sourced from PubChem (CID 153305315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).