N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]cyclohexanamine

C21H26BrNO2 — CID 17156891

IUPACN-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]cyclohexanamine
SMILESCOc1cc(Br)cc(CNC2CCCCC2)c1OCc1ccccc1
InChIInChI=1S/C21H26BrNO2/c1-24-20-13-18(22)12-17(14-23-19-10-6-3-7-11-19)21(20)25-15-16-8-4-2-5-9-16/h2,4-5,8-9,12-13,19,23H,3,6-7,10-11,14-15H2,1H3
InChIKeyIJMAQRIVNLQYFM-UHFFFAOYSA-N
MW404.35 g/mol
LogP5.46
Rot. Bonds7

About N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]cyclohexanamine

N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]cyclohexanamine (PubChem CID 17156891) has the molecular formula C21H26BrNO2 and a molecular weight of 404.35 g/mol. Its IUPAC name is N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]cyclohexanamine.

Molecular Properties

Compound NameN-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]cyclohexanamine
PubChem CID17156891
Molecular FormulaC21H26BrNO2
Molecular Weight404.35 g/mol
Exact Mass403.11
IUPAC NameN-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]cyclohexanamine
SMILESCOc1cc(Br)cc(CNC2CCCCC2)c1OCc1ccccc1
InChIInChI=1S/C21H26BrNO2/c1-24-20-13-18(22)12-17(14-23-19-10-6-3-7-11-19)21(20)25-15-16-8-4-2-5-9-16/h2,4-5,8-9,12-13,19,23H,3,6-7,10-11,14-15H2,1H3
InChIKeyIJMAQRIVNLQYFM-UHFFFAOYSA-N
XLogP5.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.35
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]cycloheptanamine;hydrochloride
CID 17158349
N-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methyl]cyclohexanamine
CID 171919480
N-[(5-bromo-2,3-dimethoxyphenyl)methyl]cyclopentanamine
CID 29227748
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cycloheptanamine
CID 4720524
5-bromo-1-(chloromethyl)-3-methoxy-2-phenylmethoxybenzene
CID 146277743
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17331537
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
N-[(5-bromo-2-methoxyphenyl)methyl]cycloheptanamine
CID 792004
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 17208752
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 4720191
N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]cyclooctanamine
CID 66532208
N-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanamine
CID 176508013

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]cyclohexanamine?
The IUPAC name of N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]cyclohexanamine (CID 17156891) is N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]cyclohexanamine.
What is the SMILES notation for N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]cyclohexanamine?
The canonical SMILES for N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]cyclohexanamine is COc1cc(Br)cc(CNC2CCCCC2)c1OCc1ccccc1.
What is the InChIKey of N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]cyclohexanamine?
The InChIKey is IJMAQRIVNLQYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO2/c1-24-20-13-18(22)12-17(14-23-19-10-6-3-7-11-19)21(20)25-15-16-8-4-2-5-9-16/h2,4-5,8-9,12-13,19,23H,3,6-7,10-11,14-15H2,1H3.
What are the key properties of N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]cyclohexanamine?
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]cyclohexanamine has a molecular weight of 404.35 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]cyclohexanamine is sourced from PubChem (CID 17156891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).