N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride

C20H26BrClFNO2 — CID 17291010

IUPACN-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride
SMILESCCCCCNCc1cc(Br)c(OCc2ccccc2F)c(OC)c1.Cl
InChIInChI=1S/C20H25BrFNO2.ClH/c1-3-4-7-10-23-13-15-11-17(21)20(19(12-15)24-2)25-14-16-8-5-6-9-18(16)22;/h5-6,8-9,11-12,23H,3-4,7,10,13-14H2,1-2H3;1H
InChIKeyBCLRKKUOXSSPMB-UHFFFAOYSA-N
MW446.79 g/mol
LogP5.88
Rot. Bonds10

About N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride

N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride (PubChem CID 17291010) has the molecular formula C20H26BrClFNO2 and a molecular weight of 446.79 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride
PubChem CID17291010
Molecular FormulaC20H26BrClFNO2
Molecular Weight446.79 g/mol
Exact Mass445.08
IUPAC NameN-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride
SMILESCCCCCNCc1cc(Br)c(OCc2ccccc2F)c(OC)c1.Cl
InChIInChI=1S/C20H25BrFNO2.ClH/c1-3-4-7-10-23-13-15-11-17(21)20(19(12-15)24-2)25-14-16-8-5-6-9-18(16)22;/h5-6,8-9,11-12,23H,3-4,7,10,13-14H2,1-2H3;1H
InChIKeyBCLRKKUOXSSPMB-UHFFFAOYSA-N
XLogP5.88
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.79
LogP ≤ 55.88
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-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine;hydrochloride
CID 17291218
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289467
N'-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215522
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17290632
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 17292996
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291064
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methoxyethanamine
CID 4720764
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine
CID 4715760
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17292240
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716331
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine;hydrochloride
CID 17331211
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 155971329

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride?
The IUPAC name of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride (CID 17291010) is N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride?
The canonical SMILES for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride is CCCCCNCc1cc(Br)c(OCc2ccccc2F)c(OC)c1.Cl.
What is the InChIKey of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride?
The InChIKey is BCLRKKUOXSSPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrFNO2.ClH/c1-3-4-7-10-23-13-15-11-17(21)20(19(12-15)24-2)25-14-16-8-5-6-9-18(16)22;/h5-6,8-9,11-12,23H,3-4,7,10,13-14H2,1-2H3;1H.
What are the key properties of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride?
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride has a molecular weight of 446.79 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride is sourced from PubChem (CID 17291010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).