N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclohexanamine

C22H28BrNO2 — CID 66534993

IUPACN-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclohexanamine
SMILESCOc1cc(CNC2CCCCC2)c(Br)cc1OCc1cccc(C)c1
InChIInChI=1S/C22H28BrNO2/c1-16-7-6-8-17(11-16)15-26-22-13-20(23)18(12-21(22)25-2)14-24-19-9-4-3-5-10-19/h6-8,11-13,19,24H,3-5,9-10,14-15H2,1-2H3
InChIKeyWCEVHJJHRITHJJ-UHFFFAOYSA-N
MW418.38 g/mol
LogP5.77
Rot. Bonds7

About N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclohexanamine

N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclohexanamine (PubChem CID 66534993) has the molecular formula C22H28BrNO2 and a molecular weight of 418.38 g/mol. Its IUPAC name is N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclohexanamine.

Molecular Properties

Compound NameN-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclohexanamine
PubChem CID66534993
Molecular FormulaC22H28BrNO2
Molecular Weight418.38 g/mol
Exact Mass417.13
IUPAC NameN-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclohexanamine
SMILESCOc1cc(CNC2CCCCC2)c(Br)cc1OCc1cccc(C)c1
InChIInChI=1S/C22H28BrNO2/c1-16-7-6-8-17(11-16)15-26-22-13-20(23)18(12-21(22)25-2)14-24-19-9-4-3-5-10-19/h6-8,11-13,19,24H,3-5,9-10,14-15H2,1-2H3
InChIKeyWCEVHJJHRITHJJ-UHFFFAOYSA-N
XLogP5.77
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.38
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 66534972
N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine
CID 66533442
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
CID 66535438
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclooctanamine
CID 66532208
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 66534455
N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine
CID 66532982
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]prop-2-en-1-amine
CID 66535091
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]cyclohexanamine
CID 66535507
N'-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 66538159
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 66534939
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66535078
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 66535024

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclohexanamine?
The IUPAC name of N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclohexanamine (CID 66534993) is N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclohexanamine.
What is the SMILES notation for N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclohexanamine?
The canonical SMILES for N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclohexanamine is COc1cc(CNC2CCCCC2)c(Br)cc1OCc1cccc(C)c1.
What is the InChIKey of N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclohexanamine?
The InChIKey is WCEVHJJHRITHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrNO2/c1-16-7-6-8-17(11-16)15-26-22-13-20(23)18(12-21(22)25-2)14-24-19-9-4-3-5-10-19/h6-8,11-13,19,24H,3-5,9-10,14-15H2,1-2H3.
What are the key properties of N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclohexanamine?
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclohexanamine has a molecular weight of 418.38 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]cyclohexanamine is sourced from PubChem (CID 66534993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).