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

C11H17N3O2 — CID 80768379

IUPAC3-N-(2-methylbutan-2-yl)-2-nitrobenzene-1,3-diamine
SMILESCCC(C)(C)Nc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O2/c1-4-11(2,3)13-9-7-5-6-8(12)10(9)14(15)16/h5-7,13H,4,12H2,1-3H3
InChIKeyBYNLCQPEUSGNHV-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.78
Rot. Bonds4

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

3-N-(2-methylbutan-2-yl)-2-nitrobenzene-1,3-diamine (PubChem CID 80768379) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 3-N-(2-methylbutan-2-yl)-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-methylbutan-2-yl)-2-nitrobenzene-1,3-diamine
PubChem CID80768379
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name3-N-(2-methylbutan-2-yl)-2-nitrobenzene-1,3-diamine
SMILESCCC(C)(C)Nc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O2/c1-4-11(2,3)13-9-7-5-6-8(12)10(9)14(15)16/h5-7,13H,4,12H2,1-3H3
InChIKeyBYNLCQPEUSGNHV-UHFFFAOYSA-N
XLogP2.78
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 104830497
3-amino-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 115548201
3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80827036
1-N-ethyl-2-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine
CID 80790980
3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine
CID 80770797
2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine
CID 21278587
1-(3-amino-2-nitroanilino)-4,4-dimethylpentan-2-ol
CID 107159557
5-(3-amino-2-nitroanilino)pentan-2-ol
CID 106138135
3-[2-(3-amino-2-nitroanilino)ethyl]-1,1-dimethylurea
CID 83117237
3-N-(4-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80782613
2-(3-amino-2-nitroanilino)-N-propan-2-ylacetamide
CID 80792422
2-(3-hydrazinyl-2-nitroanilino)-2-methylbutan-1-ol
CID 80918015

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-methylbutan-2-yl)-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(2-methylbutan-2-yl)-2-nitrobenzene-1,3-diamine (CID 80768379) is 3-N-(2-methylbutan-2-yl)-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2-methylbutan-2-yl)-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(2-methylbutan-2-yl)-2-nitrobenzene-1,3-diamine is CCC(C)(C)Nc1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-N-(2-methylbutan-2-yl)-2-nitrobenzene-1,3-diamine?
The InChIKey is BYNLCQPEUSGNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-4-11(2,3)13-9-7-5-6-8(12)10(9)14(15)16/h5-7,13H,4,12H2,1-3H3.
What are the key properties of 3-N-(2-methylbutan-2-yl)-2-nitrobenzene-1,3-diamine?
3-N-(2-methylbutan-2-yl)-2-nitrobenzene-1,3-diamine has a molecular weight of 223.28 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-methylbutan-2-yl)-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80768379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).