N-(2,2-dimethylbutyl)-3-hydrazinyl-5-nitroaniline

C12H20N4O2 — CID 103466749

IUPACN-(2,2-dimethylbutyl)-3-hydrazinyl-5-nitroaniline
SMILESCCC(C)(C)CNc1cc(NN)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H20N4O2/c1-4-12(2,3)8-14-9-5-10(15-13)7-11(6-9)16(17)18/h5-7,14-15H,4,8,13H2,1-3H3
InChIKeyIQHLTXLYUXENOB-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.73
Rot. Bonds6

About N-(2,2-dimethylbutyl)-3-hydrazinyl-5-nitroaniline

N-(2,2-dimethylbutyl)-3-hydrazinyl-5-nitroaniline (PubChem CID 103466749) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is N-(2,2-dimethylbutyl)-3-hydrazinyl-5-nitroaniline.

Molecular Properties

Compound NameN-(2,2-dimethylbutyl)-3-hydrazinyl-5-nitroaniline
PubChem CID103466749
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC NameN-(2,2-dimethylbutyl)-3-hydrazinyl-5-nitroaniline
SMILESCCC(C)(C)CNc1cc(NN)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H20N4O2/c1-4-12(2,3)8-14-9-5-10(15-13)7-11(6-9)16(17)18/h5-7,14-15H,4,8,13H2,1-3H3
InChIKeyIQHLTXLYUXENOB-UHFFFAOYSA-N
XLogP2.73
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethylheptyl)-3-hydrazinyl-5-nitroaniline
CID 80929398
3-hydrazinyl-N-(2-methyl-2-methylsulfonylpropyl)-5-nitroaniline
CID 80929129
N-(3-ethylpentan-3-yl)-3-hydrazinyl-5-nitroaniline
CID 80915908
N-(2,2-dimethylbutyl)-3-nitro-5-propan-2-yloxyaniline
CID 103462392
2-(3-hydrazinyl-5-nitroanilino)acetamide
CID 80931618
3-(3-hydrazinyl-5-nitroanilino)propan-1-ol
CID 80944084
3-hydrazinyl-N-(3-methylsulfanylpropyl)-5-nitroaniline
CID 80913011
2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 106258424
3-hydrazinyl-5-nitro-N-propan-2-ylaniline
CID 80932452
2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol
CID 80840452
3-hydrazinyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-nitroaniline
CID 114181142
N-[(2-chlorophenyl)methyl]-3-hydrazinyl-5-nitroaniline
CID 80932130

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylbutyl)-3-hydrazinyl-5-nitroaniline?
The IUPAC name of N-(2,2-dimethylbutyl)-3-hydrazinyl-5-nitroaniline (CID 103466749) is N-(2,2-dimethylbutyl)-3-hydrazinyl-5-nitroaniline.
What is the SMILES notation for N-(2,2-dimethylbutyl)-3-hydrazinyl-5-nitroaniline?
The canonical SMILES for N-(2,2-dimethylbutyl)-3-hydrazinyl-5-nitroaniline is CCC(C)(C)CNc1cc(NN)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(2,2-dimethylbutyl)-3-hydrazinyl-5-nitroaniline?
The InChIKey is IQHLTXLYUXENOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-4-12(2,3)8-14-9-5-10(15-13)7-11(6-9)16(17)18/h5-7,14-15H,4,8,13H2,1-3H3.
What are the key properties of N-(2,2-dimethylbutyl)-3-hydrazinyl-5-nitroaniline?
N-(2,2-dimethylbutyl)-3-hydrazinyl-5-nitroaniline has a molecular weight of 252.32 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylbutyl)-3-hydrazinyl-5-nitroaniline is sourced from PubChem (CID 103466749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).