N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine

C26H30BrNO4 — CID 66536682

IUPACN-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCc2c(Br)ccc(OC)c2OCc2cccc(C)c2)cc1OC
InChIInChI=1S/C26H30BrNO4/c1-18-6-5-7-20(14-18)17-32-26-21(22(27)9-11-24(26)30-3)16-28-13-12-19-8-10-23(29-2)25(15-19)31-4/h5-11,14-15,28H,12-13,16-17H2,1-4H3
InChIKeyRWLZZZQINQSPIY-UHFFFAOYSA-N
MW500.43 g/mol
LogP5.69
Rot. Bonds11

About N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine

N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine (PubChem CID 66536682) has the molecular formula C26H30BrNO4 and a molecular weight of 500.43 g/mol. Its IUPAC name is N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
PubChem CID66536682
Molecular FormulaC26H30BrNO4
Molecular Weight500.43 g/mol
Exact Mass499.14
IUPAC NameN-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCc2c(Br)ccc(OC)c2OCc2cccc(C)c2)cc1OC
InChIInChI=1S/C26H30BrNO4/c1-18-6-5-7-20(14-18)17-32-26-21(22(27)9-11-24(26)30-3)16-28-13-12-19-8-10-23(29-2)25(15-19)31-4/h5-11,14-15,28H,12-13,16-17H2,1-4H3
InChIKeyRWLZZZQINQSPIY-UHFFFAOYSA-N
XLogP5.69
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.43
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-2-ylmethanamine
CID 66536664
N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine
CID 66535896
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66537304
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine
CID 66544175
N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine
CID 66536633
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 66536162
4-[2-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide
CID 66536287
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66536962
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
CID 66544069
4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 66536858
N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 66536256
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531293

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The IUPAC name of N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine (CID 66536682) is N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine.
What is the SMILES notation for N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The canonical SMILES for N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine is COc1ccc(CCNCc2c(Br)ccc(OC)c2OCc2cccc(C)c2)cc1OC.
What is the InChIKey of N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The InChIKey is RWLZZZQINQSPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrNO4/c1-18-6-5-7-20(14-18)17-32-26-21(22(27)9-11-24(26)30-3)16-28-13-12-19-8-10-23(29-2)25(15-19)31-4/h5-11,14-15,28H,12-13,16-17H2,1-4H3.
What are the key properties of N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine has a molecular weight of 500.43 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine is sourced from PubChem (CID 66536682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).