1-[(3-bromophenyl)methyl]-2-(2-chloroethyl)piperidine

C14H19BrClN — CID 63386960

IUPAC1-[(3-bromophenyl)methyl]-2-(2-chloroethyl)piperidine
SMILESClCCC1CCCCN1Cc1cccc(Br)c1
InChIInChI=1S/C14H19BrClN/c15-13-5-3-4-12(10-13)11-17-9-2-1-6-14(17)7-8-16/h3-5,10,14H,1-2,6-9,11H2
InChIKeyBKQNXXYXDBZSSU-UHFFFAOYSA-N
MW316.67 g/mol
LogP4.43
Rot. Bonds4

About 1-[(3-bromophenyl)methyl]-2-(2-chloroethyl)piperidine

1-[(3-bromophenyl)methyl]-2-(2-chloroethyl)piperidine (PubChem CID 63386960) has the molecular formula C14H19BrClN and a molecular weight of 316.67 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-2-(2-chloroethyl)piperidine.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-2-(2-chloroethyl)piperidine
PubChem CID63386960
Molecular FormulaC14H19BrClN
Molecular Weight316.67 g/mol
Exact Mass315.04
IUPAC Name1-[(3-bromophenyl)methyl]-2-(2-chloroethyl)piperidine
SMILESClCCC1CCCCN1Cc1cccc(Br)c1
InChIInChI=1S/C14H19BrClN/c15-13-5-3-4-12(10-13)11-17-9-2-1-6-14(17)7-8-16/h3-5,10,14H,1-2,6-9,11H2
InChIKeyBKQNXXYXDBZSSU-UHFFFAOYSA-N
XLogP4.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.67
LogP ≤ 54.43
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

1-[(3-bromophenyl)methyl]-2-(chloromethyl)pyrrolidine
CID 63388042
1-benzyl-2-(2-chloroethyl)piperidine
CID 18473722
[1-[(3-bromophenyl)methyl]piperidin-2-yl]methanamine
CID 43187044
1-[(3-bromophenyl)methyl]-2-(2-chloropropyl)piperidine
CID 112747997
[(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol
CID 30979696
1-[(4-bromophenyl)methyl]-2-(chloromethyl)piperidine
CID 63386874
(2R)-1-benzyl-2-(bromomethyl)piperidine;hydrochloride
CID 67264853
1-[(4-bromophenyl)methyl]-2-(3-chloropropyl)pyrrolidine
CID 63388244
(2R)-1-benzyl-2-(3-bromopropyl)piperidine
CID 97161904
2-(2-chloroethyl)-1-(2-phenylethyl)piperidine
CID 63387052
2-(bromomethyl)-1-[(4-bromophenyl)methyl]azepane
CID 116638469
(2S)-1-benzyl-2-propylpiperidine
CID 71407726

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-2-(2-chloroethyl)piperidine?
The IUPAC name of 1-[(3-bromophenyl)methyl]-2-(2-chloroethyl)piperidine (CID 63386960) is 1-[(3-bromophenyl)methyl]-2-(2-chloroethyl)piperidine.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-2-(2-chloroethyl)piperidine?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-2-(2-chloroethyl)piperidine is ClCCC1CCCCN1Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-2-(2-chloroethyl)piperidine?
The InChIKey is BKQNXXYXDBZSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClN/c15-13-5-3-4-12(10-13)11-17-9-2-1-6-14(17)7-8-16/h3-5,10,14H,1-2,6-9,11H2.
What are the key properties of 1-[(3-bromophenyl)methyl]-2-(2-chloroethyl)piperidine?
1-[(3-bromophenyl)methyl]-2-(2-chloroethyl)piperidine has a molecular weight of 316.67 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-2-(2-chloroethyl)piperidine is sourced from PubChem (CID 63386960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).