[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol

C13H18N2O3 — CID 28963351

IUPAC[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2CO)CC1
InChIInChI=1S/C13H18N2O3/c1-10-4-6-14(7-5-10)13-3-2-12(15(17)18)8-11(13)9-16/h2-3,8,10,16H,4-7,9H2,1H3
InChIKeyKAKFUFOWFWRBPD-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.32
Rot. Bonds3

About [2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol

[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol (PubChem CID 28963351) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol
PubChem CID28963351
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2CO)CC1
InChIInChI=1S/C13H18N2O3/c1-10-4-6-14(7-5-10)13-3-2-12(15(17)18)8-11(13)9-16/h2-3,8,10,16H,4-7,9H2,1H3
InChIKeyKAKFUFOWFWRBPD-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol
CID 43586230
[2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol
CID 79189014
2-[1-[2-(hydroxymethyl)-4-nitrophenyl]piperidin-4-yl]oxyethanol
CID 82016720
[2-(4-butan-2-ylpiperazin-1-yl)-5-nitrophenyl]methanol
CID 62774427
N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 78794586
[5-nitro-2-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanol
CID 102744682
[1-[2-(2-aminoethyl)-4-nitrophenyl]piperidin-4-yl]methanol
CID 170868844
[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrophenyl]methanol
CID 79918815
tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164424
N-ethyl-N-(2-hydroxyethyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 110878608
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
1-[2-(chloromethyl)-4-nitrophenyl]-3-methylpiperidine
CID 43122181

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol (CID 28963351) is [2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol is CC1CCN(c2ccc([N+](=O)[O-])cc2CO)CC1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol?
The InChIKey is KAKFUFOWFWRBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10-4-6-14(7-5-10)13-3-2-12(15(17)18)8-11(13)9-16/h2-3,8,10,16H,4-7,9H2,1H3.
What are the key properties of [2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol?
[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol has a molecular weight of 250.30 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol is sourced from PubChem (CID 28963351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).