1-[4-[(4-bromo-3-chlorophenyl)methyl]morpholin-2-yl]ethanamine

C13H18BrClN2O — CID 114077089

IUPAC1-[4-[(4-bromo-3-chlorophenyl)methyl]morpholin-2-yl]ethanamine
SMILESCC(N)C1CN(Cc2ccc(Br)c(Cl)c2)CCO1
InChIInChI=1S/C13H18BrClN2O/c1-9(16)13-8-17(4-5-18-13)7-10-2-3-11(14)12(15)6-10/h2-3,6,9,13H,4-5,7-8,16H2,1H3
InChIKeyFPBFLVFLALIJSM-UHFFFAOYSA-N
MW333.66 g/mol
LogP2.65
Rot. Bonds3

About 1-[4-[(4-bromo-3-chlorophenyl)methyl]morpholin-2-yl]ethanamine

1-[4-[(4-bromo-3-chlorophenyl)methyl]morpholin-2-yl]ethanamine (PubChem CID 114077089) has the molecular formula C13H18BrClN2O and a molecular weight of 333.66 g/mol. Its IUPAC name is 1-[4-[(4-bromo-3-chlorophenyl)methyl]morpholin-2-yl]ethanamine.

Molecular Properties

Compound Name1-[4-[(4-bromo-3-chlorophenyl)methyl]morpholin-2-yl]ethanamine
PubChem CID114077089
Molecular FormulaC13H18BrClN2O
Molecular Weight333.66 g/mol
Exact Mass332.03
IUPAC Name1-[4-[(4-bromo-3-chlorophenyl)methyl]morpholin-2-yl]ethanamine
SMILESCC(N)C1CN(Cc2ccc(Br)c(Cl)c2)CCO1
InChIInChI=1S/C13H18BrClN2O/c1-9(16)13-8-17(4-5-18-13)7-10-2-3-11(14)12(15)6-10/h2-3,6,9,13H,4-5,7-8,16H2,1H3
InChIKeyFPBFLVFLALIJSM-UHFFFAOYSA-N
XLogP2.65
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.66
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromo-3-chlorophenyl)methyl]morpholin-2-yl]ethanamine?
The IUPAC name of 1-[4-[(4-bromo-3-chlorophenyl)methyl]morpholin-2-yl]ethanamine (CID 114077089) is 1-[4-[(4-bromo-3-chlorophenyl)methyl]morpholin-2-yl]ethanamine.
What is the SMILES notation for 1-[4-[(4-bromo-3-chlorophenyl)methyl]morpholin-2-yl]ethanamine?
The canonical SMILES for 1-[4-[(4-bromo-3-chlorophenyl)methyl]morpholin-2-yl]ethanamine is CC(N)C1CN(Cc2ccc(Br)c(Cl)c2)CCO1.
What is the InChIKey of 1-[4-[(4-bromo-3-chlorophenyl)methyl]morpholin-2-yl]ethanamine?
The InChIKey is FPBFLVFLALIJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2O/c1-9(16)13-8-17(4-5-18-13)7-10-2-3-11(14)12(15)6-10/h2-3,6,9,13H,4-5,7-8,16H2,1H3.
What are the key properties of 1-[4-[(4-bromo-3-chlorophenyl)methyl]morpholin-2-yl]ethanamine?
1-[4-[(4-bromo-3-chlorophenyl)methyl]morpholin-2-yl]ethanamine has a molecular weight of 333.66 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromo-3-chlorophenyl)methyl]morpholin-2-yl]ethanamine is sourced from PubChem (CID 114077089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).