[1-(3-amino-2-nitrophenyl)piperidin-2-yl]methanol

C12H17N3O3 — CID 80794415

IUPAC[1-(3-amino-2-nitrophenyl)piperidin-2-yl]methanol
SMILESNc1cccc(N2CCCCC2CO)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c13-10-5-3-6-11(12(10)15(17)18)14-7-2-1-4-9(14)8-16/h3,5-6,9,16H,1-2,4,7-8,13H2
InChIKeyRNWHWBDWYPSJPL-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.53
Rot. Bonds3

About [1-(3-amino-2-nitrophenyl)piperidin-2-yl]methanol

[1-(3-amino-2-nitrophenyl)piperidin-2-yl]methanol (PubChem CID 80794415) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is [1-(3-amino-2-nitrophenyl)piperidin-2-yl]methanol.

Molecular Properties

Compound Name[1-(3-amino-2-nitrophenyl)piperidin-2-yl]methanol
PubChem CID80794415
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name[1-(3-amino-2-nitrophenyl)piperidin-2-yl]methanol
SMILESNc1cccc(N2CCCCC2CO)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c13-10-5-3-6-11(12(10)15(17)18)14-7-2-1-4-9(14)8-16/h3,5-6,9,16H,1-2,4,7-8,13H2
InChIKeyRNWHWBDWYPSJPL-UHFFFAOYSA-N
XLogP1.53
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.53
H-Bond Donors ≤ 52
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

2-[1-(3-amino-2-nitrophenyl)piperidin-2-yl]ethanol
CID 80767784
(3-amino-2-nitrophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 115548833
[1-(3-amino-4-nitrophenyl)azepan-2-yl]methanol
CID 106751882
[1-(6-amino-5-nitropyrimidin-4-yl)azepan-2-yl]methanol
CID 116640711
[1-(2-iodo-4-nitrophenyl)piperidin-2-yl]methanol
CID 66093918
[1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanol
CID 61146528
4-[2-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzamide
CID 60631710
2-nitro-3-(4-piperidin-1-ylpiperidin-1-yl)aniline
CID 90422672
[1-(6-amino-5-nitro-2-pyridinyl)azepan-2-yl]methanol
CID 116636858
3-(2-ethylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 115993347
[(2S)-1-(3-amino-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 69218686
[1-(5-nitro-1H-pyrazol-4-yl)piperidin-2-yl]methanol
CID 114988278

Frequently Asked Questions

What is the IUPAC name of [1-(3-amino-2-nitrophenyl)piperidin-2-yl]methanol?
The IUPAC name of [1-(3-amino-2-nitrophenyl)piperidin-2-yl]methanol (CID 80794415) is [1-(3-amino-2-nitrophenyl)piperidin-2-yl]methanol.
What is the SMILES notation for [1-(3-amino-2-nitrophenyl)piperidin-2-yl]methanol?
The canonical SMILES for [1-(3-amino-2-nitrophenyl)piperidin-2-yl]methanol is Nc1cccc(N2CCCCC2CO)c1[N+](=O)[O-].
What is the InChIKey of [1-(3-amino-2-nitrophenyl)piperidin-2-yl]methanol?
The InChIKey is RNWHWBDWYPSJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c13-10-5-3-6-11(12(10)15(17)18)14-7-2-1-4-9(14)8-16/h3,5-6,9,16H,1-2,4,7-8,13H2.
What are the key properties of [1-(3-amino-2-nitrophenyl)piperidin-2-yl]methanol?
[1-(3-amino-2-nitrophenyl)piperidin-2-yl]methanol has a molecular weight of 251.29 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-amino-2-nitrophenyl)piperidin-2-yl]methanol is sourced from PubChem (CID 80794415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).