2-(2-bromoethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidine

C17H26BrN — CID 80671776

IUPAC2-(2-bromoethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidine
SMILESCC(C)c1ccc(CN2CCCCC2CCBr)cc1
InChIInChI=1S/C17H26BrN/c1-14(2)16-8-6-15(7-9-16)13-19-12-4-3-5-17(19)10-11-18/h6-9,14,17H,3-5,10-13H2,1-2H3
InChIKeyDIZHMHXXHAWEGI-UHFFFAOYSA-N
MW324.31 g/mol
LogP4.95
Rot. Bonds5

About 2-(2-bromoethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidine

2-(2-bromoethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidine (PubChem CID 80671776) has the molecular formula C17H26BrN and a molecular weight of 324.31 g/mol. Its IUPAC name is 2-(2-bromoethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidine.

Molecular Properties

Compound Name2-(2-bromoethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidine
PubChem CID80671776
Molecular FormulaC17H26BrN
Molecular Weight324.31 g/mol
Exact Mass323.12
IUPAC Name2-(2-bromoethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidine
SMILESCC(C)c1ccc(CN2CCCCC2CCBr)cc1
InChIInChI=1S/C17H26BrN/c1-14(2)16-8-6-15(7-9-16)13-19-12-4-3-5-17(19)10-11-18/h6-9,14,17H,3-5,10-13H2,1-2H3
InChIKeyDIZHMHXXHAWEGI-UHFFFAOYSA-N
XLogP4.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 54.95
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

2-(chloromethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidine
CID 55182780
4-[[2-(2-bromoethyl)piperidin-1-yl]methyl]phenol
CID 80670897
2-(2-bromopropyl)-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine
CID 112747898
2-(2-bromoethyl)-1-[(3,4-dimethylphenyl)methyl]piperidine
CID 80670822
2-(2-bromoethyl)-1-[(4-chloro-3-fluorophenyl)methyl]piperidine
CID 107887471
N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]methyl]propan-2-amine
CID 62581090
2-[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 61370725
1-[(4-propan-2-ylphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 58659517
2-methyl-N-[[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]methyl]propan-2-amine
CID 63528363
(2R)-1-benzyl-2-(3-bromopropyl)piperidine
CID 97161904
2-(2-bromoethyl)-1-[(2-chloro-4-methylphenyl)methyl]piperidine
CID 106869853
[1-[(4-chlorophenyl)methyl]piperidin-2-yl]methanamine
CID 23074040

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidine?
The IUPAC name of 2-(2-bromoethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidine (CID 80671776) is 2-(2-bromoethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidine.
What is the SMILES notation for 2-(2-bromoethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidine?
The canonical SMILES for 2-(2-bromoethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidine is CC(C)c1ccc(CN2CCCCC2CCBr)cc1.
What is the InChIKey of 2-(2-bromoethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidine?
The InChIKey is DIZHMHXXHAWEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN/c1-14(2)16-8-6-15(7-9-16)13-19-12-4-3-5-17(19)10-11-18/h6-9,14,17H,3-5,10-13H2,1-2H3.
What are the key properties of 2-(2-bromoethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidine?
2-(2-bromoethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidine has a molecular weight of 324.31 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidine is sourced from PubChem (CID 80671776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).