2-(2-bromoethyl)-1-[(3,4-dimethylphenyl)methyl]piperidine

C16H24BrN — CID 80670822

IUPAC2-(2-bromoethyl)-1-[(3,4-dimethylphenyl)methyl]piperidine
SMILESCc1ccc(CN2CCCCC2CCBr)cc1C
InChIInChI=1S/C16H24BrN/c1-13-6-7-15(11-14(13)2)12-18-10-4-3-5-16(18)8-9-17/h6-7,11,16H,3-5,8-10,12H2,1-2H3
InChIKeyXHDDNICUPORSBT-UHFFFAOYSA-N
MW310.28 g/mol
LogP4.44
Rot. Bonds4

About 2-(2-bromoethyl)-1-[(3,4-dimethylphenyl)methyl]piperidine

2-(2-bromoethyl)-1-[(3,4-dimethylphenyl)methyl]piperidine (PubChem CID 80670822) has the molecular formula C16H24BrN and a molecular weight of 310.28 g/mol. Its IUPAC name is 2-(2-bromoethyl)-1-[(3,4-dimethylphenyl)methyl]piperidine.

Molecular Properties

Compound Name2-(2-bromoethyl)-1-[(3,4-dimethylphenyl)methyl]piperidine
PubChem CID80670822
Molecular FormulaC16H24BrN
Molecular Weight310.28 g/mol
Exact Mass309.11
IUPAC Name2-(2-bromoethyl)-1-[(3,4-dimethylphenyl)methyl]piperidine
SMILESCc1ccc(CN2CCCCC2CCBr)cc1C
InChIInChI=1S/C16H24BrN/c1-13-6-7-15(11-14(13)2)12-18-10-4-3-5-16(18)8-9-17/h6-7,11,16H,3-5,8-10,12H2,1-2H3
InChIKeyXHDDNICUPORSBT-UHFFFAOYSA-N
XLogP4.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(2-bromoethyl)piperidin-1-yl]methyl]phenol
CID 80670897
2-(2-bromoethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidine
CID 80671776
2-(2-bromoethyl)-1-[(4-chloro-3-fluorophenyl)methyl]piperidine
CID 107887471
1-[1-[(3,4-dimethylphenyl)methyl]azepan-2-yl]propan-2-one
CID 79560534
N-[[1-[(3,4-dimethylphenyl)methyl]piperidin-2-yl]methyl]-2-methoxyethanamine
CID 62580803
1-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-2-yl]propan-2-one
CID 79546159
1-[(3,4-dimethylphenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 77041448
3-[1-[(3,4-dimethylphenyl)methyl]piperidin-2-yl]-2-(methylamino)propanoic acid
CID 83982404
2-(2-bromoethyl)-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidine
CID 112747825
2-(2-bromoethyl)-1-[(2-chloro-4-methylphenyl)methyl]piperidine
CID 106869853
3-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-2-yl]propanoic acid
CID 106818951
1-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-2-yl]-N-methylmethanamine
CID 55168540

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-1-[(3,4-dimethylphenyl)methyl]piperidine?
The IUPAC name of 2-(2-bromoethyl)-1-[(3,4-dimethylphenyl)methyl]piperidine (CID 80670822) is 2-(2-bromoethyl)-1-[(3,4-dimethylphenyl)methyl]piperidine.
What is the SMILES notation for 2-(2-bromoethyl)-1-[(3,4-dimethylphenyl)methyl]piperidine?
The canonical SMILES for 2-(2-bromoethyl)-1-[(3,4-dimethylphenyl)methyl]piperidine is Cc1ccc(CN2CCCCC2CCBr)cc1C.
What is the InChIKey of 2-(2-bromoethyl)-1-[(3,4-dimethylphenyl)methyl]piperidine?
The InChIKey is XHDDNICUPORSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN/c1-13-6-7-15(11-14(13)2)12-18-10-4-3-5-16(18)8-9-17/h6-7,11,16H,3-5,8-10,12H2,1-2H3.
What are the key properties of 2-(2-bromoethyl)-1-[(3,4-dimethylphenyl)methyl]piperidine?
2-(2-bromoethyl)-1-[(3,4-dimethylphenyl)methyl]piperidine has a molecular weight of 310.28 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-1-[(3,4-dimethylphenyl)methyl]piperidine is sourced from PubChem (CID 80670822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).