N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-1-piperidin-4-ylmethanamine;dihydrochloride

C17H22BrCl3N2O — CID 17151695

IUPACN-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-1-piperidin-4-ylmethanamine;dihydrochloride
SMILESCl.Cl.Clc1cc(Br)ccc1-c1ccc(CNCC2CCNCC2)o1
InChIInChI=1S/C17H20BrClN2O.2ClH/c18-13-1-3-15(16(19)9-13)17-4-2-14(22-17)11-21-10-12-5-7-20-8-6-12;;/h1-4,9,12,20-21H,5-8,10-11H2;2*1H
InChIKeyPKHDVCAJNNWLPS-UHFFFAOYSA-N
MW456.64 g/mol
LogP5.30
Rot. Bonds5

About N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-1-piperidin-4-ylmethanamine;dihydrochloride

N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-1-piperidin-4-ylmethanamine;dihydrochloride (PubChem CID 17151695) has the molecular formula C17H22BrCl3N2O and a molecular weight of 456.64 g/mol. Its IUPAC name is N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-1-piperidin-4-ylmethanamine;dihydrochloride.

Molecular Properties

Compound NameN-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-1-piperidin-4-ylmethanamine;dihydrochloride
PubChem CID17151695
Molecular FormulaC17H22BrCl3N2O
Molecular Weight456.64 g/mol
Exact Mass454.00
IUPAC NameN-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-1-piperidin-4-ylmethanamine;dihydrochloride
SMILESCl.Cl.Clc1cc(Br)ccc1-c1ccc(CNCC2CCNCC2)o1
InChIInChI=1S/C17H20BrClN2O.2ClH/c18-13-1-3-15(16(19)9-13)17-4-2-14(22-17)11-21-10-12-5-7-20-8-6-12;;/h1-4,9,12,20-21H,5-8,10-11H2;2*1H
InChIKeyPKHDVCAJNNWLPS-UHFFFAOYSA-N
XLogP5.30
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.64
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-1-piperidin-4-ylmethanamine;dihydrochloride?
The IUPAC name of N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-1-piperidin-4-ylmethanamine;dihydrochloride (CID 17151695) is N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-1-piperidin-4-ylmethanamine;dihydrochloride.
What is the SMILES notation for N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-1-piperidin-4-ylmethanamine;dihydrochloride?
The canonical SMILES for N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-1-piperidin-4-ylmethanamine;dihydrochloride is Cl.Cl.Clc1cc(Br)ccc1-c1ccc(CNCC2CCNCC2)o1.
What is the InChIKey of N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-1-piperidin-4-ylmethanamine;dihydrochloride?
The InChIKey is PKHDVCAJNNWLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrClN2O.2ClH/c18-13-1-3-15(16(19)9-13)17-4-2-14(22-17)11-21-10-12-5-7-20-8-6-12;;/h1-4,9,12,20-21H,5-8,10-11H2;2*1H.
What are the key properties of N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-1-piperidin-4-ylmethanamine;dihydrochloride?
N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-1-piperidin-4-ylmethanamine;dihydrochloride has a molecular weight of 456.64 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromo-2-chlorophenyl)furan-2-yl]methyl]-1-piperidin-4-ylmethanamine;dihydrochloride is sourced from PubChem (CID 17151695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).