N-[[1-[1-(4-bromo-2-chlorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine

C16H24BrClN2 — CID 82778922

IUPACN-[[1-[1-(4-bromo-2-chlorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(C(C)c2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C16H24BrClN2/c1-3-19-11-13-6-8-20(9-7-13)12(2)15-5-4-14(17)10-16(15)18/h4-5,10,12-13,19H,3,6-9,11H2,1-2H3
InChIKeyVOAZEXAOSHOYDA-UHFFFAOYSA-N
MW359.74 g/mol
LogP4.49
Rot. Bonds5

About N-[[1-[1-(4-bromo-2-chlorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine

N-[[1-[1-(4-bromo-2-chlorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine (PubChem CID 82778922) has the molecular formula C16H24BrClN2 and a molecular weight of 359.74 g/mol. Its IUPAC name is N-[[1-[1-(4-bromo-2-chlorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[1-(4-bromo-2-chlorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine
PubChem CID82778922
Molecular FormulaC16H24BrClN2
Molecular Weight359.74 g/mol
Exact Mass358.08
IUPAC NameN-[[1-[1-(4-bromo-2-chlorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(C(C)c2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C16H24BrClN2/c1-3-19-11-13-6-8-20(9-7-13)12(2)15-5-4-14(17)10-16(15)18/h4-5,10,12-13,19H,3,6-9,11H2,1-2H3
InChIKeyVOAZEXAOSHOYDA-UHFFFAOYSA-N
XLogP4.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.74
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-(4-bromo-2-chlorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[1-(4-bromo-2-chlorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine (CID 82778922) is N-[[1-[1-(4-bromo-2-chlorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[1-(4-bromo-2-chlorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[1-(4-bromo-2-chlorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine is CCNCC1CCN(C(C)c2ccc(Br)cc2Cl)CC1.
What is the InChIKey of N-[[1-[1-(4-bromo-2-chlorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine?
The InChIKey is VOAZEXAOSHOYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrClN2/c1-3-19-11-13-6-8-20(9-7-13)12(2)15-5-4-14(17)10-16(15)18/h4-5,10,12-13,19H,3,6-9,11H2,1-2H3.
What are the key properties of N-[[1-[1-(4-bromo-2-chlorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine?
N-[[1-[1-(4-bromo-2-chlorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine has a molecular weight of 359.74 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-(4-bromo-2-chlorophenyl)ethyl]piperidin-4-yl]methyl]ethanamine is sourced from PubChem (CID 82778922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).