N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride

C23H31BrCl2N2O3 — CID 2962373

IUPACN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride
SMILESCCOc1cc(CNCCCN2CCOCC2)cc(Br)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C23H30BrClN2O3.ClH/c1-2-29-22-15-18(16-26-8-5-9-27-10-12-28-13-11-27)14-20(24)23(22)30-17-19-6-3-4-7-21(19)25;/h3-4,6-7,14-15,26H,2,5,8-13,16-17H2,1H3;1H
InChIKeyGSKBEHVCZFGGIM-UHFFFAOYSA-N
MW534.32 g/mol
LogP5.31
Rot. Bonds11

About N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride

N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride (PubChem CID 2962373) has the molecular formula C23H31BrCl2N2O3 and a molecular weight of 534.32 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride
PubChem CID2962373
Molecular FormulaC23H31BrCl2N2O3
Molecular Weight534.32 g/mol
Exact Mass532.09
IUPAC NameN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride
SMILESCCOc1cc(CNCCCN2CCOCC2)cc(Br)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C23H30BrClN2O3.ClH/c1-2-29-22-15-18(16-26-8-5-9-27-10-12-28-13-11-27)14-20(24)23(22)30-17-19-6-3-4-7-21(19)25;/h3-4,6-7,14-15,26H,2,5,8-13,16-17H2,1H3;1H
InChIKeyGSKBEHVCZFGGIM-UHFFFAOYSA-N
XLogP5.31
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.32
LogP ≤ 55.31
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 N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride?
The IUPAC name of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride (CID 2962373) is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride is CCOc1cc(CNCCCN2CCOCC2)cc(Br)c1OCc1ccccc1Cl.Cl.
What is the InChIKey of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride?
The InChIKey is GSKBEHVCZFGGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrClN2O3.ClH/c1-2-29-22-15-18(16-26-8-5-9-27-10-12-28-13-11-27)14-20(24)23(22)30-17-19-6-3-4-7-21(19)25;/h3-4,6-7,14-15,26H,2,5,8-13,16-17H2,1H3;1H.
What are the key properties of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride?
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride has a molecular weight of 534.32 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride is sourced from PubChem (CID 2962373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).