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

C23H21BrCl2N2O4 — CID 66536420

IUPACN-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
SMILESCOc1ccc(Br)c(CNCCc2ccc(Cl)cc2Cl)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H21BrCl2N2O4/c1-31-22-9-8-20(24)19(13-27-11-10-16-4-5-17(25)12-21(16)26)23(22)32-14-15-2-6-18(7-3-15)28(29)30/h2-9,12,27H,10-11,13-14H2,1H3
InChIKeyAXQCZZGORDVOLX-UHFFFAOYSA-N
MW540.24 g/mol
LogP6.58
Rot. Bonds10

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

N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine (PubChem CID 66536420) has the molecular formula C23H21BrCl2N2O4 and a molecular weight of 540.24 g/mol. Its IUPAC name is N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
PubChem CID66536420
Molecular FormulaC23H21BrCl2N2O4
Molecular Weight540.24 g/mol
Exact Mass538.01
IUPAC NameN-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
SMILESCOc1ccc(Br)c(CNCCc2ccc(Cl)cc2Cl)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H21BrCl2N2O4/c1-31-22-9-8-20(24)19(13-27-11-10-16-4-5-17(25)12-21(16)26)23(22)32-14-15-2-6-18(7-3-15)28(29)30/h2-9,12,27H,10-11,13-14H2,1H3
InChIKeyAXQCZZGORDVOLX-UHFFFAOYSA-N
XLogP6.58
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.24
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 66536256
N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 66535931
2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]ethanol
CID 66536345
2-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylamino]acetic acid
CID 66536320
2-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethanol
CID 66536094
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66536962
N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 66536367
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291556
N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 66535976
N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 66536052
N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 66536317
N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]cycloheptanamine
CID 66536308

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine?
The IUPAC name of N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine (CID 66536420) is N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine.
What is the SMILES notation for N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine?
The canonical SMILES for N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine is COc1ccc(Br)c(CNCCc2ccc(Cl)cc2Cl)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine?
The InChIKey is AXQCZZGORDVOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrCl2N2O4/c1-31-22-9-8-20(24)19(13-27-11-10-16-4-5-17(25)12-21(16)26)23(22)32-14-15-2-6-18(7-3-15)28(29)30/h2-9,12,27H,10-11,13-14H2,1H3.
What are the key properties of N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine?
N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine has a molecular weight of 540.24 g/mol, XLogP of 6.58, 10 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-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine is sourced from PubChem (CID 66536420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).