1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol

C12H17N3O3 — CID 62208090

IUPAC1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol
SMILESNc1ccc([N+](=O)[O-])cc1CN1CCCC(O)C1
InChIInChI=1S/C12H17N3O3/c13-12-4-3-10(15(17)18)6-9(12)7-14-5-1-2-11(16)8-14/h3-4,6,11,16H,1-2,5,7-8,13H2
InChIKeyAWHCDOKAZBIKOM-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.13
Rot. Bonds3

About 1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol

1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol (PubChem CID 62208090) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol
PubChem CID62208090
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol
SMILESNc1ccc([N+](=O)[O-])cc1CN1CCCC(O)C1
InChIInChI=1S/C12H17N3O3/c13-12-4-3-10(15(17)18)6-9(12)7-14-5-1-2-11(16)8-14/h3-4,6,11,16H,1-2,5,7-8,13H2
InChIKeyAWHCDOKAZBIKOM-UHFFFAOYSA-N
XLogP1.13
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 ≤ 51.13
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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4-nitroaniline
CID 79932525
(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-ol
CID 764103
[1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol
CID 62176642
1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol
CID 66220935
1-[4-[(2-amino-5-nitrophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 62208593
(3S)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-3-ol
CID 51565621
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-nitroaniline
CID 102728151
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline
CID 103538644
2-(8-azaspiro[4.5]decan-8-ylmethyl)-4-nitroaniline
CID 63159765
(3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine
CID 102977721
1-[(2-fluoro-4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910203
1-[(2-amino-5-nitrophenyl)methyl]-3-methylpiperidin-2-one
CID 104680397

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol?
The IUPAC name of 1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol (CID 62208090) is 1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol.
What is the SMILES notation for 1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol?
The canonical SMILES for 1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol is Nc1ccc([N+](=O)[O-])cc1CN1CCCC(O)C1.
What is the InChIKey of 1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol?
The InChIKey is AWHCDOKAZBIKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c13-12-4-3-10(15(17)18)6-9(12)7-14-5-1-2-11(16)8-14/h3-4,6,11,16H,1-2,5,7-8,13H2.
What are the key properties of 1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol?
1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol has a molecular weight of 251.29 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol is sourced from PubChem (CID 62208090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).