3-butan-2-yl-N,N,4-trimethyl-2,6-dinitroaniline

C13H19N3O4 — CID 20563849

IUPAC3-butan-2-yl-N,N,4-trimethyl-2,6-dinitroaniline
SMILESCCC(C)c1c(C)cc([N+](=O)[O-])c(N(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-6-8(2)11-9(3)7-10(15(17)18)12(14(4)5)13(11)16(19)20/h7-8H,6H2,1-5H3
InChIKeyISPAKJHZUBOTIL-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.39
Rot. Bonds5

About 3-butan-2-yl-N,N,4-trimethyl-2,6-dinitroaniline

3-butan-2-yl-N,N,4-trimethyl-2,6-dinitroaniline (PubChem CID 20563849) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-butan-2-yl-N,N,4-trimethyl-2,6-dinitroaniline.

Molecular Properties

Compound Name3-butan-2-yl-N,N,4-trimethyl-2,6-dinitroaniline
PubChem CID20563849
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-butan-2-yl-N,N,4-trimethyl-2,6-dinitroaniline
SMILESCCC(C)c1c(C)cc([N+](=O)[O-])c(N(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-6-8(2)11-9(3)7-10(15(17)18)12(14(4)5)13(11)16(19)20/h7-8H,6H2,1-5H3
InChIKeyISPAKJHZUBOTIL-UHFFFAOYSA-N
XLogP3.39
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.39
H-Bond Donors ≤ 50
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,N-diethyl-3,4-dimethyl-2,6-dinitroaniline
CID 12767683
1-butan-2-yl-4-methyl-2-nitrobenzene
CID 58516403
2,4-dimethyl-1,3-dinitro-5-pentan-2-ylbenzene
CID 117059498
N,N,3-trifluoro-4-methyl-2,6-dinitroaniline
CID 23223533
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline;hydrochloride
CID 173289228
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride
CID 19359142
2-(2,3,4-trimethyl-6-nitrophenyl)propan-1-ol
CID 54519445
N,N-difluoro-3-methyl-2,4,6-trinitroaniline
CID 134935424
4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine
CID 86733660
4-ethyl-3-methyl-2,6-dinitro-N-propan-2-ylaniline
CID 12767767
N,N-di(butan-2-yl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 71355810
N,N-dimethyl-4-(8-methyl-5-nitroquinolin-2-yl)-2,6-dinitroaniline
CID 5234949

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-N,N,4-trimethyl-2,6-dinitroaniline?
The IUPAC name of 3-butan-2-yl-N,N,4-trimethyl-2,6-dinitroaniline (CID 20563849) is 3-butan-2-yl-N,N,4-trimethyl-2,6-dinitroaniline.
What is the SMILES notation for 3-butan-2-yl-N,N,4-trimethyl-2,6-dinitroaniline?
The canonical SMILES for 3-butan-2-yl-N,N,4-trimethyl-2,6-dinitroaniline is CCC(C)c1c(C)cc([N+](=O)[O-])c(N(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3-butan-2-yl-N,N,4-trimethyl-2,6-dinitroaniline?
The InChIKey is ISPAKJHZUBOTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-6-8(2)11-9(3)7-10(15(17)18)12(14(4)5)13(11)16(19)20/h7-8H,6H2,1-5H3.
What are the key properties of 3-butan-2-yl-N,N,4-trimethyl-2,6-dinitroaniline?
3-butan-2-yl-N,N,4-trimethyl-2,6-dinitroaniline has a molecular weight of 281.31 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-N,N,4-trimethyl-2,6-dinitroaniline is sourced from PubChem (CID 20563849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).