2-[[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-4-yl]-methylamino]ethanol

C13H19BrN4O3 — CID 133437585

IUPAC2-[[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-4-yl]-methylamino]ethanol
SMILESCN(CCO)C1CCN(c2c(Br)cncc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H19BrN4O3/c1-16(6-7-19)10-2-4-17(5-3-10)13-11(14)8-15-9-12(13)18(20)21/h8-10,19H,2-7H2,1H3
InChIKeyPAODJESNZQXTEJ-UHFFFAOYSA-N
MW359.22 g/mol
LogP1.65
Rot. Bonds5

About 2-[[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-4-yl]-methylamino]ethanol

2-[[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-4-yl]-methylamino]ethanol (PubChem CID 133437585) has the molecular formula C13H19BrN4O3 and a molecular weight of 359.22 g/mol. Its IUPAC name is 2-[[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-4-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-4-yl]-methylamino]ethanol
PubChem CID133437585
Molecular FormulaC13H19BrN4O3
Molecular Weight359.22 g/mol
Exact Mass358.06
IUPAC Name2-[[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-4-yl]-methylamino]ethanol
SMILESCN(CCO)C1CCN(c2c(Br)cncc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H19BrN4O3/c1-16(6-7-19)10-2-4-17(5-3-10)13-11(14)8-15-9-12(13)18(20)21/h8-10,19H,2-7H2,1H3
InChIKeyPAODJESNZQXTEJ-UHFFFAOYSA-N
XLogP1.65
TPSA82.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-bromo-5-nitro-4-pyridinyl)-3,9-diazabicyclo[4.2.1]nonane
CID 103519680
3-[methyl-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]amino]propan-1-ol
CID 133339668
2-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]acetic acid
CID 103518924
ethyl 1-(3-bromo-5-nitro-4-pyridinyl)pyrrolidine-2-carboxylate
CID 103519790
3-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid
CID 103518914
1-[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-3-yl]azepane
CID 133454489
3-[[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315363
1-(3-bromo-5-nitro-4-pyridinyl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine
CID 133452417
3-[[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315373
1-[4-(3-bromo-5-nitro-4-pyridinyl)morpholin-2-yl]-N-methylmethanamine
CID 103519667
2-[(3-bromo-5-nitro-4-pyridinyl)-methylamino]cyclohexan-1-ol
CID 103519756
3-[(3-bromo-5-nitro-4-pyridinyl)-propan-2-ylamino]propan-1-ol
CID 103519732

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-4-yl]-methylamino]ethanol?
The IUPAC name of 2-[[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-4-yl]-methylamino]ethanol (CID 133437585) is 2-[[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-4-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-4-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-4-yl]-methylamino]ethanol is CN(CCO)C1CCN(c2c(Br)cncc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-4-yl]-methylamino]ethanol?
The InChIKey is PAODJESNZQXTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O3/c1-16(6-7-19)10-2-4-17(5-3-10)13-11(14)8-15-9-12(13)18(20)21/h8-10,19H,2-7H2,1H3.
What are the key properties of 2-[[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-4-yl]-methylamino]ethanol?
2-[[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-4-yl]-methylamino]ethanol has a molecular weight of 359.22 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-bromo-5-nitro-4-pyridinyl)piperidin-4-yl]-methylamino]ethanol is sourced from PubChem (CID 133437585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).