1-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-chloroethyl)piperidine

C15H21BrClNO — CID 65326785

IUPAC1-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-chloroethyl)piperidine
SMILESCOc1ccc(Br)c(CN2CCCC(CCCl)C2)c1
InChIInChI=1S/C15H21BrClNO/c1-19-14-4-5-15(16)13(9-14)11-18-8-2-3-12(10-18)6-7-17/h4-5,9,12H,2-3,6-8,10-11H2,1H3
InChIKeyKXVSDIKYOUEZKQ-UHFFFAOYSA-N
MW346.70 g/mol
LogP4.30
Rot. Bonds5

About 1-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-chloroethyl)piperidine

1-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-chloroethyl)piperidine (PubChem CID 65326785) has the molecular formula C15H21BrClNO and a molecular weight of 346.70 g/mol. Its IUPAC name is 1-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-chloroethyl)piperidine.

Molecular Properties

Compound Name1-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-chloroethyl)piperidine
PubChem CID65326785
Molecular FormulaC15H21BrClNO
Molecular Weight346.70 g/mol
Exact Mass345.05
IUPAC Name1-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-chloroethyl)piperidine
SMILESCOc1ccc(Br)c(CN2CCCC(CCCl)C2)c1
InChIInChI=1S/C15H21BrClNO/c1-19-14-4-5-15(16)13(9-14)11-18-8-2-3-12(10-18)6-7-17/h4-5,9,12H,2-3,6-8,10-11H2,1H3
InChIKeyKXVSDIKYOUEZKQ-UHFFFAOYSA-N
XLogP4.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 54.30
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

1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine
CID 80679081
3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine
CID 114800372
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine
CID 65326691
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
CID 80691864
1-[(2-bromophenyl)methyl]-3-(2-chloroethyl)piperidine
CID 63388518
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115302526
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647769
2-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 65326747
4-[(2-bromo-5-methoxyphenyl)methyl]-2-methyl-1,4-oxazepane
CID 65326119
3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79174330
3-[(2-bromo-5-methoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 115314259
1-[1-[(2-chloro-5-methoxyphenyl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120965928

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-chloroethyl)piperidine?
The IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-chloroethyl)piperidine (CID 65326785) is 1-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-chloroethyl)piperidine.
What is the SMILES notation for 1-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-chloroethyl)piperidine?
The canonical SMILES for 1-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-chloroethyl)piperidine is COc1ccc(Br)c(CN2CCCC(CCCl)C2)c1.
What is the InChIKey of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-chloroethyl)piperidine?
The InChIKey is KXVSDIKYOUEZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO/c1-19-14-4-5-15(16)13(9-14)11-18-8-2-3-12(10-18)6-7-17/h4-5,9,12H,2-3,6-8,10-11H2,1H3.
What are the key properties of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-chloroethyl)piperidine?
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-chloroethyl)piperidine has a molecular weight of 346.70 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-chloroethyl)piperidine is sourced from PubChem (CID 65326785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).