N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cycloheptanamine

C23H29BrFNO2 — CID 4720683

IUPACN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cycloheptanamine
SMILESCCOc1cc(CNC2CCCCCC2)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C23H29BrFNO2/c1-2-27-22-14-18(15-26-20-7-5-3-4-6-8-20)13-21(24)23(22)28-16-17-9-11-19(25)12-10-17/h9-14,20,26H,2-8,15-16H2,1H3
InChIKeyREQOQJGTXTUNIJ-UHFFFAOYSA-N
MW450.39 g/mol
LogP6.38
Rot. Bonds8

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

N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cycloheptanamine (PubChem CID 4720683) has the molecular formula C23H29BrFNO2 and a molecular weight of 450.39 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cycloheptanamine
PubChem CID4720683
Molecular FormulaC23H29BrFNO2
Molecular Weight450.39 g/mol
Exact Mass449.14
IUPAC NameN-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cycloheptanamine
SMILESCCOc1cc(CNC2CCCCCC2)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C23H29BrFNO2/c1-2-27-22-14-18(15-26-20-7-5-3-4-6-8-20)13-21(24)23(22)28-16-17-9-11-19(25)12-10-17/h9-14,20,26H,2-8,15-16H2,1H3
InChIKeyREQOQJGTXTUNIJ-UHFFFAOYSA-N
XLogP6.38
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.39
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
CID 4721583
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride
CID 17331560
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydrochloride
CID 11948820
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydron;chloride
CID 70789999
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclobutanamine;hydron;chloride
CID 70790004
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 4721362
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 17055367
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclooctanamine;hydrochloride
CID 17331547
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-methylbutan-2-amine
CID 17210829
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718484
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]-N',N'-dimethylethane-1,2-diamine
CID 4720681

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cycloheptanamine?
The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cycloheptanamine (CID 4720683) is N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cycloheptanamine.
What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cycloheptanamine?
The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cycloheptanamine is CCOc1cc(CNC2CCCCCC2)cc(Br)c1OCc1ccc(F)cc1.
What is the InChIKey of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cycloheptanamine?
The InChIKey is REQOQJGTXTUNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrFNO2/c1-2-27-22-14-18(15-26-20-7-5-3-4-6-8-20)13-21(24)23(22)28-16-17-9-11-19(25)12-10-17/h9-14,20,26H,2-8,15-16H2,1H3.
What are the key properties of N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cycloheptanamine?
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cycloheptanamine has a molecular weight of 450.39 g/mol, XLogP of 6.38, 8 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]cycloheptanamine is sourced from PubChem (CID 4720683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).