(3S)-1-[5-(aminomethyl)-2-nitrophenyl]piperidin-3-ol

C12H17N3O3 — CID 155921288

IUPAC(3S)-1-[5-(aminomethyl)-2-nitrophenyl]piperidin-3-ol
SMILESNCc1ccc([N+](=O)[O-])c(N2CCC[C@H](O)C2)c1
InChIInChI=1S/C12H17N3O3/c13-7-9-3-4-11(15(17)18)12(6-9)14-5-1-2-10(16)8-14/h3-4,6,10,16H,1-2,5,7-8,13H2/t10-/m0/s1
InChIKeyPETIRTUBYXWQBX-JTQLQIEISA-N
MW251.29 g/mol
LogP1.01
Rot. Bonds3

About (3S)-1-[5-(aminomethyl)-2-nitrophenyl]piperidin-3-ol

(3S)-1-[5-(aminomethyl)-2-nitrophenyl]piperidin-3-ol (PubChem CID 155921288) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (3S)-1-[5-(aminomethyl)-2-nitrophenyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[5-(aminomethyl)-2-nitrophenyl]piperidin-3-ol
PubChem CID155921288
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(3S)-1-[5-(aminomethyl)-2-nitrophenyl]piperidin-3-ol
SMILESNCc1ccc([N+](=O)[O-])c(N2CCC[C@H](O)C2)c1
InChIInChI=1S/C12H17N3O3/c13-7-9-3-4-11(15(17)18)12(6-9)14-5-1-2-10(16)8-14/h3-4,6,10,16H,1-2,5,7-8,13H2/t10-/m0/s1
InChIKeyPETIRTUBYXWQBX-JTQLQIEISA-N
XLogP1.01
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 ≤ 51.01
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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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-(aminomethyl)-2-nitrophenyl]piperidin-3-ol?
The IUPAC name of (3S)-1-[5-(aminomethyl)-2-nitrophenyl]piperidin-3-ol (CID 155921288) is (3S)-1-[5-(aminomethyl)-2-nitrophenyl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[5-(aminomethyl)-2-nitrophenyl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[5-(aminomethyl)-2-nitrophenyl]piperidin-3-ol is NCc1ccc([N+](=O)[O-])c(N2CCC[C@H](O)C2)c1.
What is the InChIKey of (3S)-1-[5-(aminomethyl)-2-nitrophenyl]piperidin-3-ol?
The InChIKey is PETIRTUBYXWQBX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O3/c13-7-9-3-4-11(15(17)18)12(6-9)14-5-1-2-10(16)8-14/h3-4,6,10,16H,1-2,5,7-8,13H2/t10-/m0/s1.
What are the key properties of (3S)-1-[5-(aminomethyl)-2-nitrophenyl]piperidin-3-ol?
(3S)-1-[5-(aminomethyl)-2-nitrophenyl]piperidin-3-ol has a molecular weight of 251.29 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-(aminomethyl)-2-nitrophenyl]piperidin-3-ol is sourced from PubChem (CID 155921288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).