1-N-(2-ethoxy-2-methylpropyl)-4-nitrobenzene-1,3-diamine

C12H19N3O3 — CID 106749707

IUPAC1-N-(2-ethoxy-2-methylpropyl)-4-nitrobenzene-1,3-diamine
SMILESCCOC(C)(C)CNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H19N3O3/c1-4-18-12(2,3)8-14-9-5-6-11(15(16)17)10(13)7-9/h5-7,14H,4,8,13H2,1-3H3
InChIKeyYPNIQVJLAWYYBQ-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.40
Rot. Bonds6

About 1-N-(2-ethoxy-2-methylpropyl)-4-nitrobenzene-1,3-diamine

1-N-(2-ethoxy-2-methylpropyl)-4-nitrobenzene-1,3-diamine (PubChem CID 106749707) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-N-(2-ethoxy-2-methylpropyl)-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(2-ethoxy-2-methylpropyl)-4-nitrobenzene-1,3-diamine
PubChem CID106749707
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name1-N-(2-ethoxy-2-methylpropyl)-4-nitrobenzene-1,3-diamine
SMILESCCOC(C)(C)CNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H19N3O3/c1-4-18-12(2,3)8-14-9-5-6-11(15(16)17)10(13)7-9/h5-7,14H,4,8,13H2,1-3H3
InChIKeyYPNIQVJLAWYYBQ-UHFFFAOYSA-N
XLogP2.40
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.40
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

1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol
CID 106749390
4-(3-amino-4-nitroanilino)-3,3-dimethylbutan-1-ol
CID 106148897
1-N-[2-(dimethylamino)-2-methylpropyl]-4-nitrobenzene-1,3-diamine
CID 106749181
4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine
CID 106749229
1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine
CID 106749572
1-N-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749300
N-(2-ethoxy-2-methylpropyl)-5-(methylamino)-2-nitrobenzamide
CID 114944100
4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine
CID 106749442
1-N-(1-ethoxypropan-2-yl)-4-nitrobenzene-1,3-diamine
CID 106749193
1-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzene-1,3-diamine
CID 106749260
4-amino-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzenesulfonamide
CID 114944051
1-N-(cyclohexylmethyl)-4-nitrobenzene-1,3-diamine
CID 106748968

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-ethoxy-2-methylpropyl)-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-(2-ethoxy-2-methylpropyl)-4-nitrobenzene-1,3-diamine (CID 106749707) is 1-N-(2-ethoxy-2-methylpropyl)-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-(2-ethoxy-2-methylpropyl)-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-(2-ethoxy-2-methylpropyl)-4-nitrobenzene-1,3-diamine is CCOC(C)(C)CNc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 1-N-(2-ethoxy-2-methylpropyl)-4-nitrobenzene-1,3-diamine?
The InChIKey is YPNIQVJLAWYYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-18-12(2,3)8-14-9-5-6-11(15(16)17)10(13)7-9/h5-7,14H,4,8,13H2,1-3H3.
What are the key properties of 1-N-(2-ethoxy-2-methylpropyl)-4-nitrobenzene-1,3-diamine?
1-N-(2-ethoxy-2-methylpropyl)-4-nitrobenzene-1,3-diamine has a molecular weight of 253.30 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-ethoxy-2-methylpropyl)-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106749707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).