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

C14H19Br2NO — CID 80679081

IUPAC1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine
SMILESCOc1ccc(Br)c(CN2CCCC(CBr)C2)c1
InChIInChI=1S/C14H19Br2NO/c1-18-13-4-5-14(16)12(7-13)10-17-6-2-3-11(8-15)9-17/h4-5,7,11H,2-3,6,8-10H2,1H3
InChIKeyQACKRUGEDIZAJK-UHFFFAOYSA-N
MW377.12 g/mol
LogP4.06
Rot. Bonds4

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

1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine (PubChem CID 80679081) has the molecular formula C14H19Br2NO and a molecular weight of 377.12 g/mol. Its IUPAC name is 1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine.

Molecular Properties

Compound Name1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine
PubChem CID80679081
Molecular FormulaC14H19Br2NO
Molecular Weight377.12 g/mol
Exact Mass374.98
IUPAC Name1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine
SMILESCOc1ccc(Br)c(CN2CCCC(CBr)C2)c1
InChIInChI=1S/C14H19Br2NO/c1-18-13-4-5-14(16)12(7-13)10-17-6-2-3-11(8-15)9-17/h4-5,7,11H,2-3,6,8-10H2,1H3
InChIKeyQACKRUGEDIZAJK-UHFFFAOYSA-N
XLogP4.06
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.12
LogP ≤ 54.06
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)pyrrolidine
CID 80691864
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(2-chloroethyl)piperidine
CID 65326785
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine
CID 65326691
3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine
CID 114800372
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115302526
3-(bromomethyl)-1-[(3-methoxyphenyl)methyl]piperidine
CID 80679418
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647769
3-(bromomethyl)-1-[(2-bromophenyl)methyl]piperidine
CID 80679308
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-(bromomethyl)-1-[(2-methoxyphenyl)methyl]piperidine
CID 80680227
3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79174330

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine?
The IUPAC name of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine (CID 80679081) is 1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine.
What is the SMILES notation for 1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine?
The canonical SMILES for 1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine is COc1ccc(Br)c(CN2CCCC(CBr)C2)c1.
What is the InChIKey of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine?
The InChIKey is QACKRUGEDIZAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO/c1-18-13-4-5-14(16)12(7-13)10-17-6-2-3-11(8-15)9-17/h4-5,7,11H,2-3,6,8-10H2,1H3.
What are the key properties of 1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine?
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine has a molecular weight of 377.12 g/mol, XLogP of 4.06, 4 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-(bromomethyl)piperidine is sourced from PubChem (CID 80679081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).