[1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol

C13H18N2O3 — CID 112649607

IUPAC[1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol
SMILESCc1cc(N2CCC(CO)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3/c1-10-6-12(8-13(7-10)15(17)18)14-4-2-11(9-16)3-5-14/h6-8,11,16H,2-5,9H2,1H3
InChIKeyUPLJXMLWBFFVID-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.11
Rot. Bonds3

About [1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol

[1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol (PubChem CID 112649607) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is [1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol
PubChem CID112649607
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name[1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol
SMILESCc1cc(N2CCC(CO)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3/c1-10-6-12(8-13(7-10)15(17)18)14-4-2-11(9-16)3-5-14/h6-8,11,16H,2-5,9H2,1H3
InChIKeyUPLJXMLWBFFVID-UHFFFAOYSA-N
XLogP2.11
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]methanol
CID 47281098
[1-[3-(methylamino)-5-nitrophenyl]pyrrolidin-3-yl]methanol
CID 112629547
[1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol
CID 103952600
1-(3-methyl-5-nitrophenyl)piperidin-3-ol
CID 112649599
8-(3-methyl-5-nitrophenyl)-8-aza-5-azoniaspiro[4.5]decane
CID 142602354
3-ethyl-1-(3-methyl-5-nitrophenyl)azetidin-3-ol
CID 112649631
1-[1-(3-methyl-5-nitrophenyl)azetidin-3-yl]piperazine
CID 115981532
ethyl 1-(3-methyl-5-nitrophenyl)piperidine-2-carboxylate
CID 115981674
methyl 1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylate
CID 112649676
[1-(3-methylphenyl)piperidin-4-yl]methanol
CID 117027926
[1-(4-nitrophenyl)pyrrolidin-3-yl]methanol
CID 62370454
N-[[1-(3-methoxy-5-nitrophenyl)piperidin-4-yl]methyl]ethanamine
CID 80743776

Frequently Asked Questions

What is the IUPAC name of [1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol?
The IUPAC name of [1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol (CID 112649607) is [1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol.
What is the SMILES notation for [1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol?
The canonical SMILES for [1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol is Cc1cc(N2CCC(CO)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol?
The InChIKey is UPLJXMLWBFFVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10-6-12(8-13(7-10)15(17)18)14-4-2-11(9-16)3-5-14/h6-8,11,16H,2-5,9H2,1H3.
What are the key properties of [1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol?
[1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol has a molecular weight of 250.30 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol is sourced from PubChem (CID 112649607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).