N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine

C23H23BrClNO2 — CID 17208752

IUPACN-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
SMILESCOc1cc(Br)cc(CNCCc2ccc(Cl)cc2)c1OCc1ccccc1
InChIInChI=1S/C23H23BrClNO2/c1-27-22-14-20(24)13-19(23(22)28-16-18-5-3-2-4-6-18)15-26-12-11-17-7-9-21(25)10-8-17/h2-10,13-14,26H,11-12,15-16H2,1H3
InChIKeyABGBGEUOMJCGEV-UHFFFAOYSA-N
MW460.80 g/mol
LogP6.02
Rot. Bonds9

About N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine

N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine (PubChem CID 17208752) has the molecular formula C23H23BrClNO2 and a molecular weight of 460.80 g/mol. Its IUPAC name is N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
PubChem CID17208752
Molecular FormulaC23H23BrClNO2
Molecular Weight460.80 g/mol
Exact Mass459.06
IUPAC NameN-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
SMILESCOc1cc(Br)cc(CNCCc2ccc(Cl)cc2)c1OCc1ccccc1
InChIInChI=1S/C23H23BrClNO2/c1-27-22-14-20(24)13-19(23(22)28-16-18-5-3-2-4-6-18)15-26-12-11-17-7-9-21(25)10-8-17/h2-10,13-14,26H,11-12,15-16H2,1H3
InChIKeyABGBGEUOMJCGEV-UHFFFAOYSA-N
XLogP6.02
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.80
LogP ≤ 56.02
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

2-(4-chlorophenyl)-N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17208415
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride
CID 17208406
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17209150
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289851
5-bromo-1-(chloromethyl)-3-methoxy-2-phenylmethoxybenzene
CID 146277743
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride
CID 17214854
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716319
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292866
N-[(5-bromo-3-methoxy-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 29228113
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]cyclohexanamine
CID 17156891
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 17157325

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine?
The IUPAC name of N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine (CID 17208752) is N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine.
What is the SMILES notation for N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine?
The canonical SMILES for N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine is COc1cc(Br)cc(CNCCc2ccc(Cl)cc2)c1OCc1ccccc1.
What is the InChIKey of N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine?
The InChIKey is ABGBGEUOMJCGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClNO2/c1-27-22-14-20(24)13-19(23(22)28-16-18-5-3-2-4-6-18)15-26-12-11-17-7-9-21(25)10-8-17/h2-10,13-14,26H,11-12,15-16H2,1H3.
What are the key properties of N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine?
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine has a molecular weight of 460.80 g/mol, XLogP of 6.02, 9 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]-2-(4-chlorophenyl)ethanamine is sourced from PubChem (CID 17208752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).