2-[2-bromo-4-(butylaminomethyl)-6-methoxyphenoxy]-1-morpholin-4-ylethanone;hydrochloride

C18H28BrClN2O4 — CID 2960112

IUPAC2-[2-bromo-4-(butylaminomethyl)-6-methoxyphenoxy]-1-morpholin-4-ylethanone;hydrochloride
SMILESCCCCNCc1cc(Br)c(OCC(=O)N2CCOCC2)c(OC)c1.Cl
InChIInChI=1S/C18H27BrN2O4.ClH/c1-3-4-5-20-12-14-10-15(19)18(16(11-14)23-2)25-13-17(22)21-6-8-24-9-7-21;/h10-11,20H,3-9,12-13H2,1-2H3;1H
InChIKeyHSNCIBOVDNBOSG-UHFFFAOYSA-N
MW451.79 g/mol
LogP3.01
Rot. Bonds9

About 2-[2-bromo-4-(butylaminomethyl)-6-methoxyphenoxy]-1-morpholin-4-ylethanone;hydrochloride

2-[2-bromo-4-(butylaminomethyl)-6-methoxyphenoxy]-1-morpholin-4-ylethanone;hydrochloride (PubChem CID 2960112) has the molecular formula C18H28BrClN2O4 and a molecular weight of 451.79 g/mol. Its IUPAC name is 2-[2-bromo-4-(butylaminomethyl)-6-methoxyphenoxy]-1-morpholin-4-ylethanone;hydrochloride.

Molecular Properties

Compound Name2-[2-bromo-4-(butylaminomethyl)-6-methoxyphenoxy]-1-morpholin-4-ylethanone;hydrochloride
PubChem CID2960112
Molecular FormulaC18H28BrClN2O4
Molecular Weight451.79 g/mol
Exact Mass450.09
IUPAC Name2-[2-bromo-4-(butylaminomethyl)-6-methoxyphenoxy]-1-morpholin-4-ylethanone;hydrochloride
SMILESCCCCNCc1cc(Br)c(OCC(=O)N2CCOCC2)c(OC)c1.Cl
InChIInChI=1S/C18H27BrN2O4.ClH/c1-3-4-5-20-12-14-10-15(19)18(16(11-14)23-2)25-13-17(22)21-6-8-24-9-7-21;/h10-11,20H,3-9,12-13H2,1-2H3;1H
InChIKeyHSNCIBOVDNBOSG-UHFFFAOYSA-N
XLogP3.01
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.79
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(butylaminomethyl)-6-methoxyphenoxy]-1-morpholin-4-ylethanone;hydrochloride?
The IUPAC name of 2-[2-bromo-4-(butylaminomethyl)-6-methoxyphenoxy]-1-morpholin-4-ylethanone;hydrochloride (CID 2960112) is 2-[2-bromo-4-(butylaminomethyl)-6-methoxyphenoxy]-1-morpholin-4-ylethanone;hydrochloride.
What is the SMILES notation for 2-[2-bromo-4-(butylaminomethyl)-6-methoxyphenoxy]-1-morpholin-4-ylethanone;hydrochloride?
The canonical SMILES for 2-[2-bromo-4-(butylaminomethyl)-6-methoxyphenoxy]-1-morpholin-4-ylethanone;hydrochloride is CCCCNCc1cc(Br)c(OCC(=O)N2CCOCC2)c(OC)c1.Cl.
What is the InChIKey of 2-[2-bromo-4-(butylaminomethyl)-6-methoxyphenoxy]-1-morpholin-4-ylethanone;hydrochloride?
The InChIKey is HSNCIBOVDNBOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O4.ClH/c1-3-4-5-20-12-14-10-15(19)18(16(11-14)23-2)25-13-17(22)21-6-8-24-9-7-21;/h10-11,20H,3-9,12-13H2,1-2H3;1H.
What are the key properties of 2-[2-bromo-4-(butylaminomethyl)-6-methoxyphenoxy]-1-morpholin-4-ylethanone;hydrochloride?
2-[2-bromo-4-(butylaminomethyl)-6-methoxyphenoxy]-1-morpholin-4-ylethanone;hydrochloride has a molecular weight of 451.79 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(butylaminomethyl)-6-methoxyphenoxy]-1-morpholin-4-ylethanone;hydrochloride is sourced from PubChem (CID 2960112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).