2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-yl]oxyethanol

C14H19BrN2O4 — CID 82685282

IUPAC2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-yl]oxyethanol
SMILESO=[N+]([O-])c1ccc(CN2CCC(OCCO)CC2)c(Br)c1
InChIInChI=1S/C14H19BrN2O4/c15-14-9-12(17(19)20)2-1-11(14)10-16-5-3-13(4-6-16)21-8-7-18/h1-2,9,13,18H,3-8,10H2
InChIKeyRXKDLAMLHOJCLL-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.33
Rot. Bonds6

About 2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-yl]oxyethanol

2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-yl]oxyethanol (PubChem CID 82685282) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is 2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-yl]oxyethanol.

Molecular Properties

Compound Name2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-yl]oxyethanol
PubChem CID82685282
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-yl]oxyethanol
SMILESO=[N+]([O-])c1ccc(CN2CCC(OCCO)CC2)c(Br)c1
InChIInChI=1S/C14H19BrN2O4/c15-14-9-12(17(19)20)2-1-11(14)10-16-5-3-13(4-6-16)21-8-7-18/h1-2,9,13,18H,3-8,10H2
InChIKeyRXKDLAMLHOJCLL-UHFFFAOYSA-N
XLogP2.33
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 104926833
2-[1-[2-(hydroxymethyl)-4-nitrophenyl]piperidin-4-yl]oxyethanol
CID 82016720
1-[(2-bromo-4-nitrophenyl)methyl]piperazine
CID 60795735
3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxypropan-1-ol
CID 71855037
1-[(2-bromo-4-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
CID 114510984
1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 104926863
3-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 63903980
2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-3-yl]acetic acid
CID 62689074
2-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxyethanol
CID 114858092
3-[1-[(2-bromo-4-chlorophenyl)methyl]piperidin-4-yl]oxypropan-1-amine
CID 81490932
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine
CID 95910894
1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79370444

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-yl]oxyethanol?
The IUPAC name of 2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-yl]oxyethanol (CID 82685282) is 2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-yl]oxyethanol.
What is the SMILES notation for 2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-yl]oxyethanol?
The canonical SMILES for 2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-yl]oxyethanol is O=[N+]([O-])c1ccc(CN2CCC(OCCO)CC2)c(Br)c1.
What is the InChIKey of 2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-yl]oxyethanol?
The InChIKey is RXKDLAMLHOJCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c15-14-9-12(17(19)20)2-1-11(14)10-16-5-3-13(4-6-16)21-8-7-18/h1-2,9,13,18H,3-8,10H2.
What are the key properties of 2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-yl]oxyethanol?
2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-yl]oxyethanol has a molecular weight of 359.22 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-bromo-4-nitrophenyl)methyl]piperidin-4-yl]oxyethanol is sourced from PubChem (CID 82685282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).