(1R)-1-[3-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanol

C16H24N2O3 — CID 104939745

IUPAC(1R)-1-[3-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanol
SMILESCC1CC(C)C(C)N(c2ccc([C@@H](C)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H24N2O3/c1-10-7-11(2)12(3)17(9-10)15-6-5-14(13(4)19)8-16(15)18(20)21/h5-6,8,10-13,19H,7,9H2,1-4H3/t10?,11?,12?,13-/m1/s1
InChIKeyRRFPQCDQSIXLCD-NODFVKRRSA-N
MW292.38 g/mol
LogP3.52
Rot. Bonds3

About (1R)-1-[3-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanol

(1R)-1-[3-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanol (PubChem CID 104939745) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (1R)-1-[3-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanol
PubChem CID104939745
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(1R)-1-[3-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanol
SMILESCC1CC(C)C(C)N(c2ccc([C@@H](C)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H24N2O3/c1-10-7-11(2)12(3)17(9-10)15-6-5-14(13(4)19)8-16(15)18(20)21/h5-6,8,10-13,19H,7,9H2,1-4H3/t10?,11?,12?,13-/m1/s1
InChIKeyRRFPQCDQSIXLCD-NODFVKRRSA-N
XLogP3.52
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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

(1S)-1-[4-nitro-5-(2,3,5-trimethylpiperidin-1-yl)thiophen-2-yl]ethanol
CID 104939730
1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol
CID 102959789
1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol
CID 102959765
1-[4-(5-ethyl-2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol
CID 61424541
(1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol
CID 78946719
(1R)-1-[4-(2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol
CID 55185182
(1R)-1-[4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrophenyl]ethanol
CID 102959901
1-[4-(azepan-1-yl)-3-nitrophenyl]ethanol
CID 43505916
(1S)-1-[4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-nitrophenyl]ethanol
CID 104921387
1-[1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]pyrrolidin-3-yl]ethanol
CID 103942845
1-[4-[4-(dimethylamino)piperidin-1-yl]-3-nitrophenyl]ethanol
CID 43586220
1-[1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]piperidin-4-yl]ethanol
CID 106836482

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanol?
The IUPAC name of (1R)-1-[3-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanol (CID 104939745) is (1R)-1-[3-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanol.
What is the SMILES notation for (1R)-1-[3-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanol?
The canonical SMILES for (1R)-1-[3-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanol is CC1CC(C)C(C)N(c2ccc([C@@H](C)O)cc2[N+](=O)[O-])C1.
What is the InChIKey of (1R)-1-[3-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanol?
The InChIKey is RRFPQCDQSIXLCD-NODFVKRRSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-10-7-11(2)12(3)17(9-10)15-6-5-14(13(4)19)8-16(15)18(20)21/h5-6,8,10-13,19H,7,9H2,1-4H3/t10?,11?,12?,13-/m1/s1.
What are the key properties of (1R)-1-[3-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanol?
(1R)-1-[3-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanol has a molecular weight of 292.38 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-nitro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]ethanol is sourced from PubChem (CID 104939745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).