N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride

C20H26Br2Cl2N2O2 — CID 17159778

IUPACN-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride
SMILESBrc1cc(CNCCN2CCOCC2)cc(Br)c1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C20H24Br2N2O2.2ClH/c21-18-12-17(14-23-6-7-24-8-10-25-11-9-24)13-19(22)20(18)26-15-16-4-2-1-3-5-16;;/h1-5,12-13,23H,6-11,14-15H2;2*1H
InChIKeyVAGBRAIFFNDNHP-UHFFFAOYSA-N
MW557.15 g/mol
LogP5.06
Rot. Bonds8

About N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride

N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride (PubChem CID 17159778) has the molecular formula C20H26Br2Cl2N2O2 and a molecular weight of 557.15 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride
PubChem CID17159778
Molecular FormulaC20H26Br2Cl2N2O2
Molecular Weight557.15 g/mol
Exact Mass553.97
IUPAC NameN-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride
SMILESBrc1cc(CNCCN2CCOCC2)cc(Br)c1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C20H24Br2N2O2.2ClH/c21-18-12-17(14-23-6-7-24-8-10-25-11-9-24)13-19(22)20(18)26-15-16-4-2-1-3-5-16;;/h1-5,12-13,23H,6-11,14-15H2;2*1H
InChIKeyVAGBRAIFFNDNHP-UHFFFAOYSA-N
XLogP5.06
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.15
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17159776
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17295188
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 17159852
2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17157112
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17294716
2-morpholin-4-yl-N-[(2-phenylmethoxynaphthalen-1-yl)methyl]ethanamine;dihydrochloride
CID 17294777
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 17055302
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 17159849
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 4722087
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17295333
N'-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215806
N-[(3,5-dichlorophenyl)methyl]-2-morpholin-4-ylethanamine
CID 54920179

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride?
The IUPAC name of N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride (CID 17159778) is N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride.
What is the SMILES notation for N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride?
The canonical SMILES for N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride is Brc1cc(CNCCN2CCOCC2)cc(Br)c1OCc1ccccc1.Cl.Cl.
What is the InChIKey of N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride?
The InChIKey is VAGBRAIFFNDNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Br2N2O2.2ClH/c21-18-12-17(14-23-6-7-24-8-10-25-11-9-24)13-19(22)20(18)26-15-16-4-2-1-3-5-16;;/h1-5,12-13,23H,6-11,14-15H2;2*1H.
What are the key properties of N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride?
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride has a molecular weight of 557.15 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride is sourced from PubChem (CID 17159778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).