4-(1-bromoethyl)-1-[(3-methoxyphenyl)methyl]piperidine

C15H22BrNO — CID 106838408

IUPAC4-(1-bromoethyl)-1-[(3-methoxyphenyl)methyl]piperidine
SMILESCOc1cccc(CN2CCC(C(C)Br)CC2)c1
InChIInChI=1S/C15H22BrNO/c1-12(16)14-6-8-17(9-7-14)11-13-4-3-5-15(10-13)18-2/h3-5,10,12,14H,6-9,11H2,1-2H3
InChIKeyPBLMKJMNUBVJPK-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.69
Rot. Bonds4

About 4-(1-bromoethyl)-1-[(3-methoxyphenyl)methyl]piperidine

4-(1-bromoethyl)-1-[(3-methoxyphenyl)methyl]piperidine (PubChem CID 106838408) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-[(3-methoxyphenyl)methyl]piperidine.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-[(3-methoxyphenyl)methyl]piperidine
PubChem CID106838408
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name4-(1-bromoethyl)-1-[(3-methoxyphenyl)methyl]piperidine
SMILESCOc1cccc(CN2CCC(C(C)Br)CC2)c1
InChIInChI=1S/C15H22BrNO/c1-12(16)14-6-8-17(9-7-14)11-13-4-3-5-15(10-13)18-2/h3-5,10,12,14H,6-9,11H2,1-2H3
InChIKeyPBLMKJMNUBVJPK-UHFFFAOYSA-N
XLogP3.69
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-[(3-methoxyphenyl)methyl]piperidine
CID 63389704
1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 106839428
1-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]butan-1-amine
CID 83980975
ethane;1-ethyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 166149452
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
2-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propan-2-ol
CID 172900058
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 24904638
1-[(4-ethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine
CID 2168286
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 1148292
2-amino-2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 83980971
1-[(3-methoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 61029194

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-1-[(3-methoxyphenyl)methyl]piperidine?
The IUPAC name of 4-(1-bromoethyl)-1-[(3-methoxyphenyl)methyl]piperidine (CID 106838408) is 4-(1-bromoethyl)-1-[(3-methoxyphenyl)methyl]piperidine.
What is the SMILES notation for 4-(1-bromoethyl)-1-[(3-methoxyphenyl)methyl]piperidine?
The canonical SMILES for 4-(1-bromoethyl)-1-[(3-methoxyphenyl)methyl]piperidine is COc1cccc(CN2CCC(C(C)Br)CC2)c1.
What is the InChIKey of 4-(1-bromoethyl)-1-[(3-methoxyphenyl)methyl]piperidine?
The InChIKey is PBLMKJMNUBVJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-12(16)14-6-8-17(9-7-14)11-13-4-3-5-15(10-13)18-2/h3-5,10,12,14H,6-9,11H2,1-2H3.
What are the key properties of 4-(1-bromoethyl)-1-[(3-methoxyphenyl)methyl]piperidine?
4-(1-bromoethyl)-1-[(3-methoxyphenyl)methyl]piperidine has a molecular weight of 312.25 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-[(3-methoxyphenyl)methyl]piperidine is sourced from PubChem (CID 106838408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).