4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol

C13H18N2O3 — CID 80702501

IUPAC4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol
SMILESCC1(O)CCN(Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N2O3/c1-13(16)6-8-14(9-7-13)10-11-4-2-3-5-12(11)15(17)18/h2-5,16H,6-10H2,1H3
InChIKeyRYYBLEIMIPDRAO-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.94
Rot. Bonds3

About 4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol

4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol (PubChem CID 80702501) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol
PubChem CID80702501
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol
SMILESCC1(O)CCN(Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N2O3/c1-13(16)6-8-14(9-7-13)10-11-4-2-3-5-12(11)15(17)18/h2-5,16H,6-10H2,1H3
InChIKeyRYYBLEIMIPDRAO-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

4,4-dimethyl-1-[(2-nitrophenyl)methyl]piperidine
CID 174618434
1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol
CID 80701975
2-[(2-nitrophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81107766
1-[(2-nitrophenyl)methyl]piperidin-4-amine
CID 29009713
5,5-dimethyl-3-[(2-nitrophenyl)methyl]-1,3-oxazolidine
CID 151165345
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376
methyl 4-[(2-nitrophenyl)methyl]piperazine-1-carbodithioate
CID 19388496
1-[(2-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908068
1-(azetidin-3-yl)-4-[(2-nitrophenyl)methyl]piperazine
CID 66201551
2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62822748
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol
CID 107348421

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol?
The IUPAC name of 4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol (CID 80702501) is 4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol.
What is the SMILES notation for 4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol?
The canonical SMILES for 4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol is CC1(O)CCN(Cc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol?
The InChIKey is RYYBLEIMIPDRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(16)6-8-14(9-7-13)10-11-4-2-3-5-12(11)15(17)18/h2-5,16H,6-10H2,1H3.
What are the key properties of 4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol?
4-methyl-1-[(2-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-[(2-nitrophenyl)methyl]piperidin-4-ol is sourced from PubChem (CID 80702501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).