1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-bromophenyl)piperidin-4-ol

C19H24BrNO — CID 124525512

IUPAC1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-bromophenyl)piperidin-4-ol
SMILESOC1(c2ccc(Br)cc2)CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C19H24BrNO/c20-18-5-3-17(4-6-18)19(22)7-9-21(10-8-19)13-16-12-14-1-2-15(16)11-14/h1-6,14-16,22H,7-13H2/t14-,15-,16+/m0/s1
InChIKeyOANXVWJLWGHWKX-HRCADAONSA-N
MW362.31 g/mol
LogP3.94
Rot. Bonds3

About 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-bromophenyl)piperidin-4-ol

1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-bromophenyl)piperidin-4-ol (PubChem CID 124525512) has the molecular formula C19H24BrNO and a molecular weight of 362.31 g/mol. Its IUPAC name is 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-bromophenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-bromophenyl)piperidin-4-ol
PubChem CID124525512
Molecular FormulaC19H24BrNO
Molecular Weight362.31 g/mol
Exact Mass361.10
IUPAC Name1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-bromophenyl)piperidin-4-ol
SMILESOC1(c2ccc(Br)cc2)CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C19H24BrNO/c20-18-5-3-17(4-6-18)19(22)7-9-21(10-8-19)13-16-12-14-1-2-15(16)11-14/h1-6,14-16,22H,7-13H2/t14-,15-,16+/m0/s1
InChIKeyOANXVWJLWGHWKX-HRCADAONSA-N
XLogP3.94
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine
CID 98124188
1-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidin-4-ol
CID 18389193
2-[4-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]ethanol
CID 11871342
2-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]pyrimidine
CID 11587119
1-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(furan-2-ylmethyl)piperazine
CID 7180040
2-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-N-methylacetamide
CID 91178141
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 18389231
1-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine
CID 2880198
[4-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 98194660
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperidine-4-carboxamide
CID 98109364
1'-[[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2,2-dimethylspiro[indol-1-ium-3,4'-piperidine] 1-oxide
CID 123563979
1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-fluoro-4-(5-fluoro-2-methoxyphenyl)piperidine
CID 11551716

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-bromophenyl)piperidin-4-ol?
The IUPAC name of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-bromophenyl)piperidin-4-ol (CID 124525512) is 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-bromophenyl)piperidin-4-ol.
What is the SMILES notation for 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-bromophenyl)piperidin-4-ol?
The canonical SMILES for 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-bromophenyl)piperidin-4-ol is OC1(c2ccc(Br)cc2)CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1.
What is the InChIKey of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-bromophenyl)piperidin-4-ol?
The InChIKey is OANXVWJLWGHWKX-HRCADAONSA-N. The full InChI is InChI=1S/C19H24BrNO/c20-18-5-3-17(4-6-18)19(22)7-9-21(10-8-19)13-16-12-14-1-2-15(16)11-14/h1-6,14-16,22H,7-13H2/t14-,15-,16+/m0/s1.
What are the key properties of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-bromophenyl)piperidin-4-ol?
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-bromophenyl)piperidin-4-ol has a molecular weight of 362.31 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(4-bromophenyl)piperidin-4-ol is sourced from PubChem (CID 124525512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).