1-[2-[3,3-dimethylbutan-2-yl(methyl)amino]-5-nitrophenyl]ethanone

C15H22N2O3 — CID 62871392

IUPAC1-[2-[3,3-dimethylbutan-2-yl(methyl)amino]-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1N(C)C(C)C(C)(C)C
InChIInChI=1S/C15H22N2O3/c1-10(18)13-9-12(17(19)20)7-8-14(13)16(6)11(2)15(3,4)5/h7-9,11H,1-6H3
InChIKeyAJJZHFNQNCJHPT-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.67
Rot. Bonds4

About 1-[2-[3,3-dimethylbutan-2-yl(methyl)amino]-5-nitrophenyl]ethanone

1-[2-[3,3-dimethylbutan-2-yl(methyl)amino]-5-nitrophenyl]ethanone (PubChem CID 62871392) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-[2-[3,3-dimethylbutan-2-yl(methyl)amino]-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[3,3-dimethylbutan-2-yl(methyl)amino]-5-nitrophenyl]ethanone
PubChem CID62871392
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-[2-[3,3-dimethylbutan-2-yl(methyl)amino]-5-nitrophenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1N(C)C(C)C(C)(C)C
InChIInChI=1S/C15H22N2O3/c1-10(18)13-9-12(17(19)20)7-8-14(13)16(6)11(2)15(3,4)5/h7-9,11H,1-6H3
InChIKeyAJJZHFNQNCJHPT-UHFFFAOYSA-N
XLogP3.67
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
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-(2-acetyl-N-methyl-4-nitroanilino)butanenitrile
CID 63223112
1-(2-methylsulfanyl-5-nitrophenyl)ethanone
CID 607341
2-(2-acetyl-4-nitrophenoxy)-N,N-dimethylpropanamide
CID 116541587
2-[(3-amino-4-methylpentyl)-methylamino]-5-nitrobenzamide
CID 115318061
3-(2-acetyl-N-methyl-5-nitroanilino)-2-methylpropanoic acid
CID 122064668
1-[2-[ethyl(2-methoxyethyl)amino]-5-nitrophenyl]ethanone
CID 55129442
1-[2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrophenyl]ethanone
CID 64520771
2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide
CID 28826019
2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid
CID 62637932
N-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide
CID 113234669
2-(dimethylamino)-N-methyl-N-(2-methylpropyl)-5-nitrobenzamide
CID 47163635
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,3-dimethylbutan-2-yl(methyl)amino]-5-nitrophenyl]ethanone?
The IUPAC name of 1-[2-[3,3-dimethylbutan-2-yl(methyl)amino]-5-nitrophenyl]ethanone (CID 62871392) is 1-[2-[3,3-dimethylbutan-2-yl(methyl)amino]-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-[3,3-dimethylbutan-2-yl(methyl)amino]-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-[3,3-dimethylbutan-2-yl(methyl)amino]-5-nitrophenyl]ethanone is CC(=O)c1cc([N+](=O)[O-])ccc1N(C)C(C)C(C)(C)C.
What is the InChIKey of 1-[2-[3,3-dimethylbutan-2-yl(methyl)amino]-5-nitrophenyl]ethanone?
The InChIKey is AJJZHFNQNCJHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10(18)13-9-12(17(19)20)7-8-14(13)16(6)11(2)15(3,4)5/h7-9,11H,1-6H3.
What are the key properties of 1-[2-[3,3-dimethylbutan-2-yl(methyl)amino]-5-nitrophenyl]ethanone?
1-[2-[3,3-dimethylbutan-2-yl(methyl)amino]-5-nitrophenyl]ethanone has a molecular weight of 278.35 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,3-dimethylbutan-2-yl(methyl)amino]-5-nitrophenyl]ethanone is sourced from PubChem (CID 62871392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).