1-[(3-bromophenyl)methyl]-4-(chloromethyl)piperidine

C13H17BrClN — CID 63387610

IUPAC1-[(3-bromophenyl)methyl]-4-(chloromethyl)piperidine
SMILESClCC1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C13H17BrClN/c14-13-3-1-2-12(8-13)10-16-6-4-11(9-15)5-7-16/h1-3,8,11H,4-7,9-10H2
InChIKeyQTXJWMKCFKHJEV-UHFFFAOYSA-N
MW302.64 g/mol
LogP3.90
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-4-(chloromethyl)piperidine

1-[(3-bromophenyl)methyl]-4-(chloromethyl)piperidine (PubChem CID 63387610) has the molecular formula C13H17BrClN and a molecular weight of 302.64 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-4-(chloromethyl)piperidine.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-4-(chloromethyl)piperidine
PubChem CID63387610
Molecular FormulaC13H17BrClN
Molecular Weight302.64 g/mol
Exact Mass301.02
IUPAC Name1-[(3-bromophenyl)methyl]-4-(chloromethyl)piperidine
SMILESClCC1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C13H17BrClN/c14-13-3-1-2-12(8-13)10-16-6-4-11(9-15)5-7-16/h1-3,8,11H,4-7,9-10H2
InChIKeyQTXJWMKCFKHJEV-UHFFFAOYSA-N
XLogP3.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.64
LogP ≤ 53.90
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-(chloromethyl)-1-[(3-chlorophenyl)methyl]piperidine
CID 63387553
[1-[(3-bromophenyl)methyl]piperidin-4-yl]methanesulfonamide
CID 75473118
4-[[1-[(3-bromophenyl)methyl]piperidin-4-yl]methyl]morpholine
CID 60503694
1-[(3-bromophenyl)methyl]-3-chloropyrrolidine
CID 63387822
3-[1-[(3-bromophenyl)methyl]piperidin-4-yl]propanoic acid
CID 62217880
N-[[1-[(3-bromophenyl)methyl]piperidin-4-yl]methyl]-2-methylpropan-1-amine
CID 62591878
1-[(3-bromophenyl)methyl]-4,4-dimethylpiperidine
CID 63457847
1-[(3-bromophenyl)methyl]-2-(chloromethyl)pyrrolidine
CID 63388042
2-[1-[(3-bromophenyl)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172901337
4-[(3-bromophenyl)methyl]morpholine;hydrochloride
CID 17249740
(3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine
CID 172647705
4-[[4-(chloromethyl)piperidin-1-yl]methyl]pyridine
CID 63387556

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-4-(chloromethyl)piperidine?
The IUPAC name of 1-[(3-bromophenyl)methyl]-4-(chloromethyl)piperidine (CID 63387610) is 1-[(3-bromophenyl)methyl]-4-(chloromethyl)piperidine.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-4-(chloromethyl)piperidine?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-4-(chloromethyl)piperidine is ClCC1CCN(Cc2cccc(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-4-(chloromethyl)piperidine?
The InChIKey is QTXJWMKCFKHJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN/c14-13-3-1-2-12(8-13)10-16-6-4-11(9-15)5-7-16/h1-3,8,11H,4-7,9-10H2.
What are the key properties of 1-[(3-bromophenyl)methyl]-4-(chloromethyl)piperidine?
1-[(3-bromophenyl)methyl]-4-(chloromethyl)piperidine has a molecular weight of 302.64 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-4-(chloromethyl)piperidine is sourced from PubChem (CID 63387610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).