4-(3-amino-4-nitroanilino)-3,3-dimethylbutan-1-ol

C12H19N3O3 — CID 106148897

IUPAC4-(3-amino-4-nitroanilino)-3,3-dimethylbutan-1-ol
SMILESCC(C)(CCO)CNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H19N3O3/c1-12(2,5-6-16)8-14-9-3-4-11(15(17)18)10(13)7-9/h3-4,7,14,16H,5-6,8,13H2,1-2H3
InChIKeyXOHVKIYCFUISFV-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.00
Rot. Bonds6

About 4-(3-amino-4-nitroanilino)-3,3-dimethylbutan-1-ol

4-(3-amino-4-nitroanilino)-3,3-dimethylbutan-1-ol (PubChem CID 106148897) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-(3-amino-4-nitroanilino)-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name4-(3-amino-4-nitroanilino)-3,3-dimethylbutan-1-ol
PubChem CID106148897
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-(3-amino-4-nitroanilino)-3,3-dimethylbutan-1-ol
SMILESCC(C)(CCO)CNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H19N3O3/c1-12(2,5-6-16)8-14-9-3-4-11(15(17)18)10(13)7-9/h3-4,7,14,16H,5-6,8,13H2,1-2H3
InChIKeyXOHVKIYCFUISFV-UHFFFAOYSA-N
XLogP2.00
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.00
H-Bond Donors ≤ 53
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
1-N-[2-(dimethylamino)-2-methylpropyl]-4-nitrobenzene-1,3-diamine
CID 106749181
4-(4-amino-3-methylanilino)-3,3-dimethylbutan-1-ol
CID 106140683
4,4-dimethyl-5-(4-methyl-3-nitroanilino)pentan-1-ol
CID 106145258
4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine
CID 106749229
1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine
CID 106749572
3-(3-amino-4-nitroanilino)butan-1-ol
CID 106749525
3-(3-amino-4-nitroanilino)-2-hydroxypropanamide
CID 106174439
3-(4-bromo-3-nitroanilino)-2,2-dimethylpropan-1-ol
CID 81410959
4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine
CID 106749442
1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine
CID 106749084

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-nitroanilino)-3,3-dimethylbutan-1-ol?
The IUPAC name of 4-(3-amino-4-nitroanilino)-3,3-dimethylbutan-1-ol (CID 106148897) is 4-(3-amino-4-nitroanilino)-3,3-dimethylbutan-1-ol.
What is the SMILES notation for 4-(3-amino-4-nitroanilino)-3,3-dimethylbutan-1-ol?
The canonical SMILES for 4-(3-amino-4-nitroanilino)-3,3-dimethylbutan-1-ol is CC(C)(CCO)CNc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 4-(3-amino-4-nitroanilino)-3,3-dimethylbutan-1-ol?
The InChIKey is XOHVKIYCFUISFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-12(2,5-6-16)8-14-9-3-4-11(15(17)18)10(13)7-9/h3-4,7,14,16H,5-6,8,13H2,1-2H3.
What are the key properties of 4-(3-amino-4-nitroanilino)-3,3-dimethylbutan-1-ol?
4-(3-amino-4-nitroanilino)-3,3-dimethylbutan-1-ol has a molecular weight of 253.30 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-nitroanilino)-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 106148897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).