N-(3,3-dimethylbutan-2-yl)-2,4-dinitroaniline

C12H17N3O4 — CID 115685841

IUPACN-(3,3-dimethylbutan-2-yl)-2,4-dinitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C12H17N3O4/c1-8(12(2,3)4)13-10-6-5-9(14(16)17)7-11(10)15(18)19/h5-8,13H,1-4H3
InChIKeyUPVIZJGEIBLYSN-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.35
Rot. Bonds4

About N-(3,3-dimethylbutan-2-yl)-2,4-dinitroaniline

N-(3,3-dimethylbutan-2-yl)-2,4-dinitroaniline (PubChem CID 115685841) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-2,4-dinitroaniline.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-2,4-dinitroaniline
PubChem CID115685841
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC NameN-(3,3-dimethylbutan-2-yl)-2,4-dinitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C12H17N3O4/c1-8(12(2,3)4)13-10-6-5-9(14(16)17)7-11(10)15(18)19/h5-8,13H,1-4H3
InChIKeyUPVIZJGEIBLYSN-UHFFFAOYSA-N
XLogP3.35
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline
CID 104828660
(2S)-2-(2,4-dinitroanilino)-1,1-diphenylpropan-1-ol
CID 100986613
2-N-(2,4-dinitrophenyl)propane-1,2-diamine
CID 63733385
3-(2,4-dinitroanilino)-4-methylpentan-1-ol
CID 103696574
2-(2,4-dinitroanilino)-3-methylbutanamide
CID 103801571
4,5-dichloro-N-(3,3-dimethylbutan-2-yl)-2-nitroaniline
CID 104828628
methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate
CID 22295077
1-N-(2,4-dinitrophenyl)-2-methylpropane-1,2-diamine
CID 78954587
N-hexan-3-yl-2,4-dinitroaniline
CID 62045431
N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline
CID 84929910
2,4-dinitro-N-(1-triethoxysilylpropan-2-yl)aniline
CID 88923083
N-[(1S)-1-(1-adamantyl)ethyl]-2,4-dinitroaniline
CID 7325101

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-2,4-dinitroaniline?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-2,4-dinitroaniline (CID 115685841) is N-(3,3-dimethylbutan-2-yl)-2,4-dinitroaniline.
What is the SMILES notation for N-(3,3-dimethylbutan-2-yl)-2,4-dinitroaniline?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-2,4-dinitroaniline is CC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-2,4-dinitroaniline?
The InChIKey is UPVIZJGEIBLYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8(12(2,3)4)13-10-6-5-9(14(16)17)7-11(10)15(18)19/h5-8,13H,1-4H3.
What are the key properties of N-(3,3-dimethylbutan-2-yl)-2,4-dinitroaniline?
N-(3,3-dimethylbutan-2-yl)-2,4-dinitroaniline has a molecular weight of 267.29 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-2,4-dinitroaniline is sourced from PubChem (CID 115685841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).