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

C22H30BrClFNO2 — CID 17291218

IUPACN-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine;hydrochloride
SMILESCCCCCCCNCc1cc(Br)c(OCc2ccccc2F)c(OC)c1.Cl
InChIInChI=1S/C22H29BrFNO2.ClH/c1-3-4-5-6-9-12-25-15-17-13-19(23)22(21(14-17)26-2)27-16-18-10-7-8-11-20(18)24;/h7-8,10-11,13-14,25H,3-6,9,12,15-16H2,1-2H3;1H
InChIKeyXCTSDQFEUKKSEO-UHFFFAOYSA-N
MW474.84 g/mol
LogP6.66
Rot. Bonds12

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

N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine;hydrochloride (PubChem CID 17291218) has the molecular formula C22H30BrClFNO2 and a molecular weight of 474.84 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine;hydrochloride
PubChem CID17291218
Molecular FormulaC22H30BrClFNO2
Molecular Weight474.84 g/mol
Exact Mass473.11
IUPAC NameN-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine;hydrochloride
SMILESCCCCCCCNCc1cc(Br)c(OCc2ccccc2F)c(OC)c1.Cl
InChIInChI=1S/C22H29BrFNO2.ClH/c1-3-4-5-6-9-12-25-15-17-13-19(23)22(21(14-17)26-2)27-16-18-10-7-8-11-20(18)24;/h7-8,10-11,13-14,25H,3-6,9,12,15-16H2,1-2H3;1H
InChIKeyXCTSDQFEUKKSEO-UHFFFAOYSA-N
XLogP6.66
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.84
LogP ≤ 56.66
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]pentan-1-amine;hydrochloride
CID 17291010
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-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291064
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 17292996
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-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine;hydrochloride
CID 17331211
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-[[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]heptan-1-amine;hydrochloride?
The IUPAC name of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine;hydrochloride (CID 17291218) is N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine;hydrochloride?
The canonical SMILES for N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine;hydrochloride is CCCCCCCNCc1cc(Br)c(OCc2ccccc2F)c(OC)c1.Cl.
What is the InChIKey of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine;hydrochloride?
The InChIKey is XCTSDQFEUKKSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrFNO2.ClH/c1-3-4-5-6-9-12-25-15-17-13-19(23)22(21(14-17)26-2)27-16-18-10-7-8-11-20(18)24;/h7-8,10-11,13-14,25H,3-6,9,12,15-16H2,1-2H3;1H.
What are the key properties of N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine;hydrochloride?
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine;hydrochloride has a molecular weight of 474.84 g/mol, XLogP of 6.66, 12 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]heptan-1-amine;hydrochloride is sourced from PubChem (CID 17291218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).