3-[(3-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol

C11H17N3O3 — CID 61145730

IUPAC3-[(3-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol
SMILESCC(C)N(CCCO)c1ccncc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O3/c1-9(2)13(6-3-7-15)10-4-5-12-8-11(10)14(16)17/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyCUMTWDYDEYTFMJ-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.59
Rot. Bonds6

About 3-[(3-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol

3-[(3-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol (PubChem CID 61145730) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-[(3-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(3-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol
PubChem CID61145730
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name3-[(3-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol
SMILESCC(C)N(CCCO)c1ccncc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O3/c1-9(2)13(6-3-7-15)10-4-5-12-8-11(10)14(16)17/h4-5,8-9,15H,3,6-7H2,1-2H3
InChIKeyCUMTWDYDEYTFMJ-UHFFFAOYSA-N
XLogP1.59
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
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

3-[3-hydroxypropyl(propan-2-yl)amino]pyridine-4-carboxylic acid
CID 105062664
2-[2-hydroxyethyl-(3-nitro-4-pyridinyl)amino]ethanol
CID 61234932
3-[(3-bromo-5-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol
CID 103519732
3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 82783889
3-[(6-methoxy-3-nitro-2-pyridinyl)-propan-2-ylamino]propan-1-ol
CID 115323357
3-[(5-nitro-1H-pyrazol-4-yl)-propan-2-ylamino]propan-1-ol
CID 114988516
3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzamide
CID 82995817
N,N-dimethyl-3-nitropyridin-4-amine
CID 3760629
2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid
CID 55007246
3-[(5-nitroquinolin-6-yl)-propan-2-ylamino]propan-1-ol
CID 61146074
2-[(8-nitroquinolin-4-yl)-propan-2-ylamino]ethanol
CID 83060643
2-[benzyl-(3-nitro-4-pyridinyl)amino]ethanol
CID 62115116

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol?
The IUPAC name of 3-[(3-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol (CID 61145730) is 3-[(3-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol.
What is the SMILES notation for 3-[(3-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol?
The canonical SMILES for 3-[(3-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol is CC(C)N(CCCO)c1ccncc1[N+](=O)[O-].
What is the InChIKey of 3-[(3-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol?
The InChIKey is CUMTWDYDEYTFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-9(2)13(6-3-7-15)10-4-5-12-8-11(10)14(16)17/h4-5,8-9,15H,3,6-7H2,1-2H3.
What are the key properties of 3-[(3-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol?
3-[(3-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol has a molecular weight of 239.27 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol is sourced from PubChem (CID 61145730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).