3-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzene-1,3-diamine

C13H22N4O2 — CID 80800289

IUPAC3-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzene-1,3-diamine
SMILESCC(C)C(CN(C)C)Nc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O2/c1-9(2)12(8-16(3)4)15-11-7-5-6-10(14)13(11)17(18)19/h5-7,9,12,15H,8,14H2,1-4H3
InChIKeyWQVIAQUJIYBFJD-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.18
Rot. Bonds6

About 3-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzene-1,3-diamine

3-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzene-1,3-diamine (PubChem CID 80800289) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzene-1,3-diamine
PubChem CID80800289
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name3-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzene-1,3-diamine
SMILESCC(C)C(CN(C)C)Nc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O2/c1-9(2)12(8-16(3)4)15-11-7-5-6-10(14)13(11)17(18)19/h5-7,9,12,15H,8,14H2,1-4H3
InChIKeyWQVIAQUJIYBFJD-UHFFFAOYSA-N
XLogP2.18
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-nitrobenzonitrile
CID 104717773
1-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-nitrobenzene-1,2-diamine
CID 62508623
3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 104830497
3-N-(4-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80782613
1-N,1-N,3-trimethyl-2-N-(4-nitro-1,3-benzothiazol-5-yl)butane-1,2-diamine
CID 61480351
2-(3-amino-2-nitroanilino)-N-ethylpropanamide
CID 80801017
3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine
CID 80770797
1-N,1-N,3-trimethyl-2-N-(2-methyl-5-nitrophenyl)butane-1,2-diamine
CID 55091839
3-methyl-2-[3-(methylamino)-2-nitroanilino]butan-1-ol
CID 80848426
3-N-[1-(2-fluorophenyl)ethyl]-2-nitrobenzene-1,3-diamine
CID 80802207
2-nitro-3-N-(1-piperidin-1-ylpropan-2-yl)benzene-1,3-diamine
CID 80802240
3-N-[1-(4-methoxyphenyl)ethyl]-2-nitrobenzene-1,3-diamine
CID 80833387

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzene-1,3-diamine (CID 80800289) is 3-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzene-1,3-diamine is CC(C)C(CN(C)C)Nc1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzene-1,3-diamine?
The InChIKey is WQVIAQUJIYBFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-9(2)12(8-16(3)4)15-11-7-5-6-10(14)13(11)17(18)19/h5-7,9,12,15H,8,14H2,1-4H3.
What are the key properties of 3-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzene-1,3-diamine?
3-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzene-1,3-diamine has a molecular weight of 266.34 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80800289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).