4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol

C13H18N2O3 — CID 80702376

IUPAC4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
SMILESCC1(O)CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H18N2O3/c1-13(16)5-7-14(8-6-13)10-11-3-2-4-12(9-11)15(17)18/h2-4,9,16H,5-8,10H2,1H3
InChIKeyAHBQLVIOHMEJPX-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.94
Rot. Bonds3

About 4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol

4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol (PubChem CID 80702376) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
PubChem CID80702376
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
SMILESCC1(O)CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H18N2O3/c1-13(16)5-7-14(8-6-13)10-11-3-2-4-12(9-11)15(17)18/h2-4,9,16H,5-8,10H2,1H3
InChIKeyAHBQLVIOHMEJPX-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
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

4-methoxy-1-[(3-nitrophenyl)methyl]-4-(trifluoromethyl)piperidine
CID 171999130
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227
2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 63101709
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol
CID 36839446
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900147
1-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methylpiperidin-4-ol
CID 81097349
1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367306
4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol
CID 80702501
1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 5093015

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol?
The IUPAC name of 4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol (CID 80702376) is 4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol.
What is the SMILES notation for 4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol?
The canonical SMILES for 4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol is CC1(O)CCN(Cc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol?
The InChIKey is AHBQLVIOHMEJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(16)5-7-14(8-6-13)10-11-3-2-4-12(9-11)15(17)18/h2-4,9,16H,5-8,10H2,1H3.
What are the key properties of 4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol?
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol has a molecular weight of 250.30 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol is sourced from PubChem (CID 80702376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).