1-N-[2-(dimethylamino)-2-methylpropyl]-4-nitrobenzene-1,3-diamine

C12H20N4O2 — CID 106749181

IUPAC1-N-[2-(dimethylamino)-2-methylpropyl]-4-nitrobenzene-1,3-diamine
SMILESCN(C)C(C)(C)CNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H20N4O2/c1-12(2,15(3)4)8-14-9-5-6-11(16(17)18)10(13)7-9/h5-7,14H,8,13H2,1-4H3
InChIKeyCTHYRZDXVPFJPK-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.93
Rot. Bonds5

About 1-N-[2-(dimethylamino)-2-methylpropyl]-4-nitrobenzene-1,3-diamine

1-N-[2-(dimethylamino)-2-methylpropyl]-4-nitrobenzene-1,3-diamine (PubChem CID 106749181) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-N-[2-(dimethylamino)-2-methylpropyl]-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[2-(dimethylamino)-2-methylpropyl]-4-nitrobenzene-1,3-diamine
PubChem CID106749181
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name1-N-[2-(dimethylamino)-2-methylpropyl]-4-nitrobenzene-1,3-diamine
SMILESCN(C)C(C)(C)CNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H20N4O2/c1-12(2,15(3)4)8-14-9-5-6-11(16(17)18)10(13)7-9/h5-7,14H,8,13H2,1-4H3
InChIKeyCTHYRZDXVPFJPK-UHFFFAOYSA-N
XLogP1.93
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.93
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
1-N-(2-ethoxy-2-methylpropyl)-4-nitrobenzene-1,3-diamine
CID 106749707
4-(3-amino-4-nitroanilino)-3,3-dimethylbutan-1-ol
CID 106148897
4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine
CID 106749229
1-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzene-1,3-diamine
CID 106749260
1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine
CID 106749572
1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine
CID 106749084
3-[2-(3-amino-4-nitroanilino)ethyl]-1,1-dimethylurea
CID 106749520
1-N-(5-fluoro-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 62377293
4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine
CID 106749442
1-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749309
1-N-(1-amino-2,3-dimethylbutan-2-yl)-4-nitrobenzene-1,3-diamine
CID 106749964

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(dimethylamino)-2-methylpropyl]-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-[2-(dimethylamino)-2-methylpropyl]-4-nitrobenzene-1,3-diamine (CID 106749181) is 1-N-[2-(dimethylamino)-2-methylpropyl]-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-[2-(dimethylamino)-2-methylpropyl]-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-[2-(dimethylamino)-2-methylpropyl]-4-nitrobenzene-1,3-diamine is CN(C)C(C)(C)CNc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 1-N-[2-(dimethylamino)-2-methylpropyl]-4-nitrobenzene-1,3-diamine?
The InChIKey is CTHYRZDXVPFJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-12(2,15(3)4)8-14-9-5-6-11(16(17)18)10(13)7-9/h5-7,14H,8,13H2,1-4H3.
What are the key properties of 1-N-[2-(dimethylamino)-2-methylpropyl]-4-nitrobenzene-1,3-diamine?
1-N-[2-(dimethylamino)-2-methylpropyl]-4-nitrobenzene-1,3-diamine has a molecular weight of 252.32 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(dimethylamino)-2-methylpropyl]-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106749181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).