N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride

C21H28BrClFNO2 — CID 17291003

IUPACN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
SMILESCCCCCNCc1cc(Br)c(OCc2ccc(F)cc2)c(OCC)c1.Cl
InChIInChI=1S/C21H27BrFNO2.ClH/c1-3-5-6-11-24-14-17-12-19(22)21(20(13-17)25-4-2)26-15-16-7-9-18(23)10-8-16;/h7-10,12-13,24H,3-6,11,14-15H2,1-2H3;1H
InChIKeyBHRNYIHLXLBNDM-UHFFFAOYSA-N
MW460.82 g/mol
LogP6.27
Rot. Bonds11

About N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride

N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride (PubChem CID 17291003) has the molecular formula C21H28BrClFNO2 and a molecular weight of 460.82 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
PubChem CID17291003
Molecular FormulaC21H28BrClFNO2
Molecular Weight460.82 g/mol
Exact Mass459.10
IUPAC NameN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
SMILESCCCCCNCc1cc(Br)c(OCc2ccc(F)cc2)c(OCC)c1.Cl
InChIInChI=1S/C21H27BrFNO2.ClH/c1-3-5-6-11-24-14-17-12-19(22)21(20(13-17)25-4-2)26-15-16-7-9-18(23)10-8-16;/h7-10,12-13,24H,3-6,11,14-15H2,1-2H3;1H
InChIKeyBHRNYIHLXLBNDM-UHFFFAOYSA-N
XLogP6.27
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.82
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-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-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17331251
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-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 17055367
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]-3-morpholin-4-ylpropan-1-amine
CID 4722087
4-[2-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17292945
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride
CID 17214555
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17295188
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 17209307

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride?
The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride (CID 17291003) is N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride?
The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride is CCCCCNCc1cc(Br)c(OCc2ccc(F)cc2)c(OCC)c1.Cl.
What is the InChIKey of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride?
The InChIKey is BHRNYIHLXLBNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrFNO2.ClH/c1-3-5-6-11-24-14-17-12-19(22)21(20(13-17)25-4-2)26-15-16-7-9-18(23)10-8-16;/h7-10,12-13,24H,3-6,11,14-15H2,1-2H3;1H.
What are the key properties of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride?
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride has a molecular weight of 460.82 g/mol, XLogP of 6.27, 11 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-fluorophenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride is sourced from PubChem (CID 17291003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).