N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine

C23H30BrFN2O3 — CID 4722087

IUPACN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine
SMILESCCOc1cc(CNCCCN2CCOCC2)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C23H30BrFN2O3/c1-2-29-22-15-19(16-26-8-3-9-27-10-12-28-13-11-27)14-21(24)23(22)30-17-18-4-6-20(25)7-5-18/h4-7,14-15,26H,2-3,8-13,16-17H2,1H3
InChIKeyJEMBYLGAEOJQFM-UHFFFAOYSA-N
MW481.41 g/mol
LogP4.38
Rot. Bonds11

About N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine

N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine (PubChem CID 4722087) has the molecular formula C23H30BrFN2O3 and a molecular weight of 481.41 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine
PubChem CID4722087
Molecular FormulaC23H30BrFN2O3
Molecular Weight481.41 g/mol
Exact Mass480.14
IUPAC NameN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine
SMILESCCOc1cc(CNCCCN2CCOCC2)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C23H30BrFN2O3/c1-2-29-22-15-19(16-26-8-3-9-27-10-12-28-13-11-27)14-21(24)23(22)30-17-18-4-6-20(25)7-5-18/h4-7,14-15,26H,2-3,8-13,16-17H2,1H3
InChIKeyJEMBYLGAEOJQFM-UHFFFAOYSA-N
XLogP4.38
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 54.38
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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Related Compounds

N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17295188
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 17055302
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17295333
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
CID 17291003
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 17159852
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine
CID 4716407
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-methoxypropan-1-amine
CID 17209299
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 4720681
N-[(3-bromo-4-butoxy-5-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 7315144
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 17289415
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 17055367
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 3160557

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine?
The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine (CID 4722087) is N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine.
What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine?
The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine is CCOc1cc(CNCCCN2CCOCC2)cc(Br)c1OCc1ccc(F)cc1.
What is the InChIKey of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine?
The InChIKey is JEMBYLGAEOJQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrFN2O3/c1-2-29-22-15-19(16-26-8-3-9-27-10-12-28-13-11-27)14-21(24)23(22)30-17-18-4-6-20(25)7-5-18/h4-7,14-15,26H,2-3,8-13,16-17H2,1H3.
What are the key properties of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine?
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine has a molecular weight of 481.41 g/mol, XLogP of 4.38, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine is sourced from PubChem (CID 4722087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).