N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine

C24H25BrFNO2 — CID 17055367

IUPACN-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
SMILESCCOc1cc(CNCc2ccc(F)cc2)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C24H25BrFNO2/c1-3-28-23-13-20(15-27-14-18-8-10-21(26)11-9-18)12-22(25)24(23)29-16-19-6-4-17(2)5-7-19/h4-13,27H,3,14-16H2,1-2H3
InChIKeyRCVGWMILNCLDFD-UHFFFAOYSA-N
MW458.37 g/mol
LogP6.16
Rot. Bonds9

About N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine

N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine (PubChem CID 17055367) has the molecular formula C24H25BrFNO2 and a molecular weight of 458.37 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine.

Molecular Properties

Compound NameN-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
PubChem CID17055367
Molecular FormulaC24H25BrFNO2
Molecular Weight458.37 g/mol
Exact Mass457.11
IUPAC NameN-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
SMILESCCOc1cc(CNCc2ccc(F)cc2)cc(Br)c1OCc1ccc(C)cc1
InChIInChI=1S/C24H25BrFNO2/c1-3-28-23-13-20(15-27-14-18-8-10-21(26)11-9-18)12-22(25)24(23)29-16-19-6-4-17(2)5-7-19/h4-13,27H,3,14-16H2,1-2H3
InChIKeyRCVGWMILNCLDFD-UHFFFAOYSA-N
XLogP6.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.37
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718484
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055334
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 4720681
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
CID 17291003
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]-3-ethoxypropan-1-amine
CID 4716407
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17055348
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine
CID 17210645
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-methylbutan-2-amine
CID 17210829
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cycloheptanamine
CID 4720683
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine
CID 17057697
N-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 17054761

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine?
The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine (CID 17055367) is N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine.
What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine?
The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine is CCOc1cc(CNCc2ccc(F)cc2)cc(Br)c1OCc1ccc(C)cc1.
What is the InChIKey of N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine?
The InChIKey is RCVGWMILNCLDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrFNO2/c1-3-28-23-13-20(15-27-14-18-8-10-21(26)11-9-18)12-22(25)24(23)29-16-19-6-4-17(2)5-7-19/h4-13,27H,3,14-16H2,1-2H3.
What are the key properties of N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine?
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine has a molecular weight of 458.37 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine is sourced from PubChem (CID 17055367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).