[4-amino-1-(2,4-dinitrophenyl)piperidin-4-yl]methanol

C12H16N4O5 — CID 133313060

IUPAC[4-amino-1-(2,4-dinitrophenyl)piperidin-4-yl]methanol
SMILESNC1(CO)CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16N4O5/c13-12(8-17)3-5-14(6-4-12)10-2-1-9(15(18)19)7-11(10)16(20)21/h1-2,7,17H,3-6,8,13H2
InChIKeyVKSXRGFTVVLXSA-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.79
Rot. Bonds4

About [4-amino-1-(2,4-dinitrophenyl)piperidin-4-yl]methanol

[4-amino-1-(2,4-dinitrophenyl)piperidin-4-yl]methanol (PubChem CID 133313060) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is [4-amino-1-(2,4-dinitrophenyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-amino-1-(2,4-dinitrophenyl)piperidin-4-yl]methanol
PubChem CID133313060
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name[4-amino-1-(2,4-dinitrophenyl)piperidin-4-yl]methanol
SMILESNC1(CO)CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16N4O5/c13-12(8-17)3-5-14(6-4-12)10-2-1-9(15(18)19)7-11(10)16(20)21/h1-2,7,17H,3-6,8,13H2
InChIKeyVKSXRGFTVVLXSA-UHFFFAOYSA-N
XLogP0.79
TPSA135.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

[4-amino-1-(4-bromo-2-nitrophenyl)piperidin-4-yl]methanol
CID 133313056
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
2-[4-(2,4-dinitrophenyl)piperazin-1-ium-1-yl]ethanol
CID 7122193
1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol
CID 80702841
1-(2,4-dinitrophenyl)-3-methylpiperidin-3-ol
CID 115871374
(2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol
CID 133486152
2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 35416858
1-[[1-(2,4-dinitrophenyl)piperidin-4-yl]methyl]azepane
CID 55828375
1-(2,4-dinitrophenyl)-1,4-diazepan-5-one
CID 71900709
1-[4-(chloromethyl)-2-nitrophenyl]-4,4-dimethylpiperidine
CID 55154976
2-(4-hydroxy-4-methylazepan-1-yl)-5-nitrobenzoic acid
CID 107404909

Frequently Asked Questions

What is the IUPAC name of [4-amino-1-(2,4-dinitrophenyl)piperidin-4-yl]methanol?
The IUPAC name of [4-amino-1-(2,4-dinitrophenyl)piperidin-4-yl]methanol (CID 133313060) is [4-amino-1-(2,4-dinitrophenyl)piperidin-4-yl]methanol.
What is the SMILES notation for [4-amino-1-(2,4-dinitrophenyl)piperidin-4-yl]methanol?
The canonical SMILES for [4-amino-1-(2,4-dinitrophenyl)piperidin-4-yl]methanol is NC1(CO)CCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-amino-1-(2,4-dinitrophenyl)piperidin-4-yl]methanol?
The InChIKey is VKSXRGFTVVLXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5/c13-12(8-17)3-5-14(6-4-12)10-2-1-9(15(18)19)7-11(10)16(20)21/h1-2,7,17H,3-6,8,13H2.
What are the key properties of [4-amino-1-(2,4-dinitrophenyl)piperidin-4-yl]methanol?
[4-amino-1-(2,4-dinitrophenyl)piperidin-4-yl]methanol has a molecular weight of 296.28 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-(2,4-dinitrophenyl)piperidin-4-yl]methanol is sourced from PubChem (CID 133313060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).