1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol

C11H17N3O3 — CID 106749390

IUPAC1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol
SMILESCCC(C)(O)CNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C11H17N3O3/c1-3-11(2,15)7-13-8-4-5-10(14(16)17)9(12)6-8/h4-6,13,15H,3,7,12H2,1-2H3
InChIKeyRPCQITDFBJRNRW-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.75
Rot. Bonds5

About 1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol

1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol (PubChem CID 106749390) has the molecular formula C11H17N3O3 and a molecular weight of 239.28 g/mol. Its IUPAC name is 1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol
PubChem CID106749390
Molecular FormulaC11H17N3O3
Molecular Weight239.28 g/mol
Exact Mass239.13
IUPAC Name1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol
SMILESCCC(C)(O)CNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C11H17N3O3/c1-3-11(2,15)7-13-8-4-5-10(14(16)17)9(12)6-8/h4-6,13,15H,3,7,12H2,1-2H3
InChIKeyRPCQITDFBJRNRW-UHFFFAOYSA-N
XLogP1.75
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.75
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-N-(2-ethoxy-2-methylpropyl)-4-nitrobenzene-1,3-diamine
CID 106749707
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
2-methyl-1-(4-nitro-3-propoxyanilino)butan-2-ol
CID 65109365
2-amino-4-[(2-hydroxy-2-methylbutyl)amino]benzenesulfonamide
CID 79466378
4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine
CID 106749229
1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine
CID 106749572
4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine
CID 106749442
(2R)-2-methyl-1-(3-methyl-4-nitroanilino)-3-methylsulfanylpropan-2-ol
CID 96528599
2,4-dimethyl-1-(4-methyl-3-nitroanilino)pentan-2-ol
CID 66178811
4-(3-amino-4-nitroanilino)butanoate
CID 5276888
1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine
CID 106749084

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol?
The IUPAC name of 1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol (CID 106749390) is 1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol.
What is the SMILES notation for 1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol?
The canonical SMILES for 1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol is CCC(C)(O)CNc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol?
The InChIKey is RPCQITDFBJRNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-3-11(2,15)7-13-8-4-5-10(14(16)17)9(12)6-8/h4-6,13,15H,3,7,12H2,1-2H3.
What are the key properties of 1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol?
1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol has a molecular weight of 239.28 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol is sourced from PubChem (CID 106749390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).