N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine

C24H25BrClNO3 — CID 4716319

IUPACN-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCc2cc(Br)ccc2OCc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C24H25BrClNO3/c1-28-23-9-5-17(13-24(23)29-2)11-12-27-15-19-14-20(25)6-10-22(19)30-16-18-3-7-21(26)8-4-18/h3-10,13-14,27H,11-12,15-16H2,1-2H3
InChIKeyRCQRXEXLHJXCMX-UHFFFAOYSA-N
MW490.83 g/mol
LogP6.03
Rot. Bonds10

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

N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine (PubChem CID 4716319) has the molecular formula C24H25BrClNO3 and a molecular weight of 490.83 g/mol. Its IUPAC name is N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
PubChem CID4716319
Molecular FormulaC24H25BrClNO3
Molecular Weight490.83 g/mol
Exact Mass489.07
IUPAC NameN-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCc2cc(Br)ccc2OCc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C24H25BrClNO3/c1-28-23-9-5-17(13-24(23)29-2)11-12-27-15-19-14-20(25)6-10-22(19)30-16-18-3-7-21(26)8-4-18/h3-10,13-14,27H,11-12,15-16H2,1-2H3
InChIKeyRCQRXEXLHJXCMX-UHFFFAOYSA-N
XLogP6.03
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.83
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292866
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66534349
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716351
N-[(5-bromo-2-propoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 29224828
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 4716987
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292844
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 4715742
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716320
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 66534407
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215024
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 17208752
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289851

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The IUPAC name of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine (CID 4716319) is N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine.
What is the SMILES notation for N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The canonical SMILES for N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine is COc1ccc(CCNCc2cc(Br)ccc2OCc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The InChIKey is RCQRXEXLHJXCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrClNO3/c1-28-23-9-5-17(13-24(23)29-2)11-12-27-15-19-14-20(25)6-10-22(19)30-16-18-3-7-21(26)8-4-18/h3-10,13-14,27H,11-12,15-16H2,1-2H3.
What are the key properties of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine has a molecular weight of 490.83 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine is sourced from PubChem (CID 4716319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).