3-[(3-bromo-5-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol

C11H16BrN3O3 — CID 103519732

IUPAC3-[(3-bromo-5-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol
SMILESCC(C)N(CCCO)c1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C11H16BrN3O3/c1-8(2)14(4-3-5-16)11-9(12)6-13-7-10(11)15(17)18/h6-8,16H,3-5H2,1-2H3
InChIKeyGDIGQERJIXPROB-UHFFFAOYSA-N
MW318.17 g/mol
LogP2.35
Rot. Bonds6

About 3-[(3-bromo-5-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol

3-[(3-bromo-5-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol (PubChem CID 103519732) has the molecular formula C11H16BrN3O3 and a molecular weight of 318.17 g/mol. Its IUPAC name is 3-[(3-bromo-5-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(3-bromo-5-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol
PubChem CID103519732
Molecular FormulaC11H16BrN3O3
Molecular Weight318.17 g/mol
Exact Mass317.04
IUPAC Name3-[(3-bromo-5-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol
SMILESCC(C)N(CCCO)c1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C11H16BrN3O3/c1-8(2)14(4-3-5-16)11-9(12)6-13-7-10(11)15(17)18/h6-8,16H,3-5H2,1-2H3
InChIKeyGDIGQERJIXPROB-UHFFFAOYSA-N
XLogP2.35
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 52.35
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-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol
CID 61145730
3-[(5-nitro-1H-pyrazol-4-yl)-propan-2-ylamino]propan-1-ol
CID 114988516
3-[(6-methoxy-3-nitro-2-pyridinyl)-propan-2-ylamino]propan-1-ol
CID 115323357
2-[[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-4-yl]-methylamino]ethanol
CID 133437585
3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 82783889
3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzamide
CID 82995817
2-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]ethanol
CID 103519510
3-bromo-5-nitropyridine-4-carbaldehyde
CID 130966460
3-bromo-N-methyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]pyridin-4-amine
CID 75437556
2-[(3-bromo-5-nitro-4-pyridinyl)-methylamino]cyclohexan-1-ol
CID 103519756
3-[(6-amino-4-nitro-2-pyridinyl)-propan-2-ylamino]propan-1-ol
CID 114071132
2-(3-bromo-5-nitro-4-pyridinyl)propanedioic acid
CID 68655260

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol?
The IUPAC name of 3-[(3-bromo-5-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol (CID 103519732) is 3-[(3-bromo-5-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol.
What is the SMILES notation for 3-[(3-bromo-5-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol?
The canonical SMILES for 3-[(3-bromo-5-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol is CC(C)N(CCCO)c1c(Br)cncc1[N+](=O)[O-].
What is the InChIKey of 3-[(3-bromo-5-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol?
The InChIKey is GDIGQERJIXPROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3/c1-8(2)14(4-3-5-16)11-9(12)6-13-7-10(11)15(17)18/h6-8,16H,3-5H2,1-2H3.
What are the key properties of 3-[(3-bromo-5-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol?
3-[(3-bromo-5-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol has a molecular weight of 318.17 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol is sourced from PubChem (CID 103519732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).