1-[4-(4-bromophenyl)piperidin-4-yl]oxy-2-iodo-2-methylpropan-1-ol

C15H21BrINO2 — CID 170386857

IUPAC1-[4-(4-bromophenyl)piperidin-4-yl]oxy-2-iodo-2-methylpropan-1-ol
SMILESCC(C)(I)C(O)OC1(c2ccc(Br)cc2)CCNCC1
InChIInChI=1S/C15H21BrINO2/c1-14(2,17)13(19)20-15(7-9-18-10-8-15)11-3-5-12(16)6-4-11/h3-6,13,18-19H,7-10H2,1-2H3
InChIKeyCCUGPBISRODZEU-UHFFFAOYSA-N
MW454.15 g/mol
LogP3.58
Rot. Bonds4

About 1-[4-(4-bromophenyl)piperidin-4-yl]oxy-2-iodo-2-methylpropan-1-ol

1-[4-(4-bromophenyl)piperidin-4-yl]oxy-2-iodo-2-methylpropan-1-ol (PubChem CID 170386857) has the molecular formula C15H21BrINO2 and a molecular weight of 454.15 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)piperidin-4-yl]oxy-2-iodo-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)piperidin-4-yl]oxy-2-iodo-2-methylpropan-1-ol
PubChem CID170386857
Molecular FormulaC15H21BrINO2
Molecular Weight454.15 g/mol
Exact Mass452.98
IUPAC Name1-[4-(4-bromophenyl)piperidin-4-yl]oxy-2-iodo-2-methylpropan-1-ol
SMILESCC(C)(I)C(O)OC1(c2ccc(Br)cc2)CCNCC1
InChIInChI=1S/C15H21BrINO2/c1-14(2,17)13(19)20-15(7-9-18-10-8-15)11-3-5-12(16)6-4-11/h3-6,13,18-19H,7-10H2,1-2H3
InChIKeyCCUGPBISRODZEU-UHFFFAOYSA-N
XLogP3.58
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.15
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromophenyl)-4-methoxypiperidine;4-(4-bromophenyl)-4-methoxy-1-propan-2-ylpiperidine
CID 159130544
(4-phenylpiperidin-4-yl) 4-bromobenzoate
CID 167315681
1-(4-phenylpiperidin-4-yl)oxy-2-(trifluoromethyl)prop-2-en-1-ol
CID 170255322
(4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate
CID 167316143
4-(4-fluorophenyl)-4-methoxypiperidine
CID 68567119
4-(4-bromophenyl)piperidine-4-carbonitrile;ethane
CID 144857874
3-(4-bromophenyl)-3-propan-2-ylpyrrolidine
CID 83902900
[4-(4-methoxyphenyl)piperidin-4-yl] 2,2-dimethylpropanoate
CID 174809929
4-(4-bromophenyl)-4-methylpiperidine;ethyl formate
CID 159546883
tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate
CID 53216208
4-(4-bromophenyl)-4-methylpiperidine;ethyl 4-(4-bromophenyl)-4-methylpiperidine-1-carboxylate
CID 167691603
[4-[4-(aminomethyl)phenyl]piperidin-4-yl] 2,2-dimethylpropanoate
CID 174695662

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)piperidin-4-yl]oxy-2-iodo-2-methylpropan-1-ol?
The IUPAC name of 1-[4-(4-bromophenyl)piperidin-4-yl]oxy-2-iodo-2-methylpropan-1-ol (CID 170386857) is 1-[4-(4-bromophenyl)piperidin-4-yl]oxy-2-iodo-2-methylpropan-1-ol.
What is the SMILES notation for 1-[4-(4-bromophenyl)piperidin-4-yl]oxy-2-iodo-2-methylpropan-1-ol?
The canonical SMILES for 1-[4-(4-bromophenyl)piperidin-4-yl]oxy-2-iodo-2-methylpropan-1-ol is CC(C)(I)C(O)OC1(c2ccc(Br)cc2)CCNCC1.
What is the InChIKey of 1-[4-(4-bromophenyl)piperidin-4-yl]oxy-2-iodo-2-methylpropan-1-ol?
The InChIKey is CCUGPBISRODZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrINO2/c1-14(2,17)13(19)20-15(7-9-18-10-8-15)11-3-5-12(16)6-4-11/h3-6,13,18-19H,7-10H2,1-2H3.
What are the key properties of 1-[4-(4-bromophenyl)piperidin-4-yl]oxy-2-iodo-2-methylpropan-1-ol?
1-[4-(4-bromophenyl)piperidin-4-yl]oxy-2-iodo-2-methylpropan-1-ol has a molecular weight of 454.15 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)piperidin-4-yl]oxy-2-iodo-2-methylpropan-1-ol is sourced from PubChem (CID 170386857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).