1-[2-bromo-4-(chloromethyl)phenyl]-3-(methoxymethyl)piperidine

C14H19BrClNO — CID 114062586

IUPAC1-[2-bromo-4-(chloromethyl)phenyl]-3-(methoxymethyl)piperidine
SMILESCOCC1CCCN(c2ccc(CCl)cc2Br)C1
InChIInChI=1S/C14H19BrClNO/c1-18-10-12-3-2-6-17(9-12)14-5-4-11(8-16)7-13(14)15/h4-5,7,12H,2-3,6,8-10H2,1H3
InChIKeyDLNVBVLHLWKFIW-UHFFFAOYSA-N
MW332.67 g/mol
LogP4.05
Rot. Bonds4

About 1-[2-bromo-4-(chloromethyl)phenyl]-3-(methoxymethyl)piperidine

1-[2-bromo-4-(chloromethyl)phenyl]-3-(methoxymethyl)piperidine (PubChem CID 114062586) has the molecular formula C14H19BrClNO and a molecular weight of 332.67 g/mol. Its IUPAC name is 1-[2-bromo-4-(chloromethyl)phenyl]-3-(methoxymethyl)piperidine.

Molecular Properties

Compound Name1-[2-bromo-4-(chloromethyl)phenyl]-3-(methoxymethyl)piperidine
PubChem CID114062586
Molecular FormulaC14H19BrClNO
Molecular Weight332.67 g/mol
Exact Mass331.03
IUPAC Name1-[2-bromo-4-(chloromethyl)phenyl]-3-(methoxymethyl)piperidine
SMILESCOCC1CCCN(c2ccc(CCl)cc2Br)C1
InChIInChI=1S/C14H19BrClNO/c1-18-10-12-3-2-6-17(9-12)14-5-4-11(8-16)7-13(14)15/h4-5,7,12H,2-3,6,8-10H2,1H3
InChIKeyDLNVBVLHLWKFIW-UHFFFAOYSA-N
XLogP4.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 54.05
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-[4-(chloromethyl)-2-fluorophenyl]-3-(methoxymethyl)piperidine
CID 106587689
1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)piperidine
CID 106587694
[1-[2-bromo-4-(hydroxymethyl)phenyl]piperidin-3-yl]methanol
CID 114062328
[4-[3-(methoxymethyl)piperidin-1-yl]-3-methylphenyl]methanamine
CID 106587897
1-[4-(chloromethyl)-2-methylphenyl]-4-(methoxymethyl)piperidine
CID 63972516
1-[4-(bromomethyl)-2-methylphenyl]-3-(methoxymethyl)pyrrolidine
CID 107084059
[5-chloro-2-[3-(methoxymethyl)piperidin-1-yl]phenyl]methanamine
CID 106585917
[2,3-difluoro-4-[3-(methoxymethyl)piperidin-1-yl]phenyl]methanamine
CID 107933095
2-bromo-N'-hydroxy-6-[3-(methoxymethyl)piperidin-1-yl]benzenecarboximidamide
CID 106587055
1-[2-chloro-4-(chloromethyl)phenyl]-3-propoxypiperidine
CID 81152608
1-[(3-bromo-4-methoxyphenyl)methyl]-3-(methoxymethyl)piperidine
CID 113235650
3-bromo-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 82799530

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(chloromethyl)phenyl]-3-(methoxymethyl)piperidine?
The IUPAC name of 1-[2-bromo-4-(chloromethyl)phenyl]-3-(methoxymethyl)piperidine (CID 114062586) is 1-[2-bromo-4-(chloromethyl)phenyl]-3-(methoxymethyl)piperidine.
What is the SMILES notation for 1-[2-bromo-4-(chloromethyl)phenyl]-3-(methoxymethyl)piperidine?
The canonical SMILES for 1-[2-bromo-4-(chloromethyl)phenyl]-3-(methoxymethyl)piperidine is COCC1CCCN(c2ccc(CCl)cc2Br)C1.
What is the InChIKey of 1-[2-bromo-4-(chloromethyl)phenyl]-3-(methoxymethyl)piperidine?
The InChIKey is DLNVBVLHLWKFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO/c1-18-10-12-3-2-6-17(9-12)14-5-4-11(8-16)7-13(14)15/h4-5,7,12H,2-3,6,8-10H2,1H3.
What are the key properties of 1-[2-bromo-4-(chloromethyl)phenyl]-3-(methoxymethyl)piperidine?
1-[2-bromo-4-(chloromethyl)phenyl]-3-(methoxymethyl)piperidine has a molecular weight of 332.67 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(chloromethyl)phenyl]-3-(methoxymethyl)piperidine is sourced from PubChem (CID 114062586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).