N-[[4-bromo-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]methyl]ethanamine

C16H25BrN2O — CID 63972340

IUPACN-[[4-bromo-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Br)cc1N1CCC(COC)CC1
InChIInChI=1S/C16H25BrN2O/c1-3-18-11-14-4-5-15(17)10-16(14)19-8-6-13(7-9-19)12-20-2/h4-5,10,13,18H,3,6-9,11-12H2,1-2H3
InChIKeyOXKDYQHKPGELSB-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.42
Rot. Bonds6

About N-[[4-bromo-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]methyl]ethanamine

N-[[4-bromo-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]methyl]ethanamine (PubChem CID 63972340) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is N-[[4-bromo-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-bromo-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]methyl]ethanamine
PubChem CID63972340
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC NameN-[[4-bromo-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Br)cc1N1CCC(COC)CC1
InChIInChI=1S/C16H25BrN2O/c1-3-18-11-14-4-5-15(17)10-16(14)19-8-6-13(7-9-19)12-20-2/h4-5,10,13,18H,3,6-9,11-12H2,1-2H3
InChIKeyOXKDYQHKPGELSB-UHFFFAOYSA-N
XLogP3.42
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-bromo-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]methyl]ethanamine (CID 63972340) is N-[[4-bromo-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-bromo-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-bromo-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]methyl]ethanamine is CCNCc1ccc(Br)cc1N1CCC(COC)CC1.
What is the InChIKey of N-[[4-bromo-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]methyl]ethanamine?
The InChIKey is OXKDYQHKPGELSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-3-18-11-14-4-5-15(17)10-16(14)19-8-6-13(7-9-19)12-20-2/h4-5,10,13,18H,3,6-9,11-12H2,1-2H3.
What are the key properties of N-[[4-bromo-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]methyl]ethanamine?
N-[[4-bromo-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]methyl]ethanamine has a molecular weight of 341.29 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]methyl]ethanamine is sourced from PubChem (CID 63972340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).