4,4-dimethyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol

C12H19N3O3 — CID 114177080

IUPAC4,4-dimethyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol
SMILESCC(C)(C)C(CCO)Nc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-12(2,3)11(5-7-16)14-9-4-6-13-8-10(9)15(17)18/h4,6,8,11,16H,5,7H2,1-3H3,(H,13,14)
InChIKeyGAVMFOCFBXWYSC-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.20
Rot. Bonds5

About 4,4-dimethyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol

4,4-dimethyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol (PubChem CID 114177080) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4,4-dimethyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol.

Molecular Properties

Compound Name4,4-dimethyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol
PubChem CID114177080
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4,4-dimethyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol
SMILESCC(C)(C)C(CCO)Nc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-12(2,3)11(5-7-16)14-9-4-6-13-8-10(9)15(17)18/h4,6,8,11,16H,5,7H2,1-3H3,(H,13,14)
InChIKeyGAVMFOCFBXWYSC-UHFFFAOYSA-N
XLogP2.20
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol
CID 103703895
3-(4-iodo-2-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106350920
4-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]pyridine-3-carboxylic acid
CID 114177024
2-[(3-nitro-4-pyridinyl)amino]butan-1-ol
CID 43500161
3-nitro-N-pentan-2-ylpyridin-4-amine
CID 43114081
methyl 3-hydroxy-2-[(3-nitro-4-pyridinyl)amino]propanoate
CID 62005492
4-[(3-nitro-4-pyridinyl)amino]butan-1-ol
CID 19864513
6-[(3-nitro-4-pyridinyl)amino]hexan-1-ol
CID 103918222
N-(3-ethylpentan-2-yl)-3-nitropyridin-4-amine
CID 63838871
3-(5-bromo-4-fluoro-2-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106350836
3-(3-iodo-4-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106350723
N-(2-methylprop-2-enyl)-3-nitropyridin-4-amine
CID 114617697

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol?
The IUPAC name of 4,4-dimethyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol (CID 114177080) is 4,4-dimethyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol.
What is the SMILES notation for 4,4-dimethyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol?
The canonical SMILES for 4,4-dimethyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol is CC(C)(C)C(CCO)Nc1ccncc1[N+](=O)[O-].
What is the InChIKey of 4,4-dimethyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol?
The InChIKey is GAVMFOCFBXWYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-12(2,3)11(5-7-16)14-9-4-6-13-8-10(9)15(17)18/h4,6,8,11,16H,5,7H2,1-3H3,(H,13,14).
What are the key properties of 4,4-dimethyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol?
4,4-dimethyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol has a molecular weight of 253.30 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol is sourced from PubChem (CID 114177080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).