N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine

C21H25BrFNO2 — CID 4721583

IUPACN-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
SMILESCOc1cc(CNC2CCCCC2)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C21H25BrFNO2/c1-25-20-12-16(13-24-18-5-3-2-4-6-18)11-19(22)21(20)26-14-15-7-9-17(23)10-8-15/h7-12,18,24H,2-6,13-14H2,1H3
InChIKeyRECSZILTQGRDDX-UHFFFAOYSA-N
MW422.34 g/mol
LogP5.60
Rot. Bonds7

About N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine

N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine (PubChem CID 4721583) has the molecular formula C21H25BrFNO2 and a molecular weight of 422.34 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
PubChem CID4721583
Molecular FormulaC21H25BrFNO2
Molecular Weight422.34 g/mol
Exact Mass421.11
IUPAC NameN-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
SMILESCOc1cc(CNC2CCCCC2)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C21H25BrFNO2/c1-25-20-12-16(13-24-18-5-3-2-4-6-18)11-19(22)21(20)26-14-15-7-9-17(23)10-8-15/h7-12,18,24H,2-6,13-14H2,1H3
InChIKeyRECSZILTQGRDDX-UHFFFAOYSA-N
XLogP5.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.34
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cycloheptanamine
CID 4720683
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 17056841
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 27004214
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 4720191
N-[(3,5-dibromo-4-methoxyphenyl)methyl]cycloheptanamine
CID 29223558
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 4715582
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
CID 17057427
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-ethylaniline
CID 126124834
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
CID 17295387
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17292613
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride
CID 17331560
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-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine?
The IUPAC name of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine (CID 4721583) is N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine.
What is the SMILES notation for N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine?
The canonical SMILES for N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine is COc1cc(CNC2CCCCC2)cc(Br)c1OCc1ccc(F)cc1.
What is the InChIKey of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine?
The InChIKey is RECSZILTQGRDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrFNO2/c1-25-20-12-16(13-24-18-5-3-2-4-6-18)11-19(22)21(20)26-14-15-7-9-17(23)10-8-15/h7-12,18,24H,2-6,13-14H2,1H3.
What are the key properties of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine?
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine has a molecular weight of 422.34 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine is sourced from PubChem (CID 4721583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).