N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine

C20H25BrCl2N2O2 — CID 66538452

IUPACN-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1ccc(Br)c(CNCCCN(C)C)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C20H25BrCl2N2O2/c1-25(2)11-5-10-24-12-14-16(21)8-9-19(26-3)20(14)27-13-15-17(22)6-4-7-18(15)23/h4,6-9,24H,5,10-13H2,1-3H3
InChIKeyZMXWSLFXGKGMFU-UHFFFAOYSA-N
MW476.24 g/mol
LogP5.38
Rot. Bonds10

About N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine

N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 66538452) has the molecular formula C20H25BrCl2N2O2 and a molecular weight of 476.24 g/mol. Its IUPAC name is N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID66538452
Molecular FormulaC20H25BrCl2N2O2
Molecular Weight476.24 g/mol
Exact Mass474.05
IUPAC NameN-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1ccc(Br)c(CNCCCN(C)C)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C20H25BrCl2N2O2/c1-25(2)11-5-10-24-12-14-16(21)8-9-19(26-3)20(14)27-13-15-17(22)6-4-7-18(15)23/h4,6-9,24H,5,10-13H2,1-3H3
InChIKeyZMXWSLFXGKGMFU-UHFFFAOYSA-N
XLogP5.38
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.24
LogP ≤ 55.38
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-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 66538646
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 66538742
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 66538948
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 66536988
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 66536502
N-[[6-bromo-2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 66536113
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-2-amine
CID 66536604
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-pyridin-2-ylmethanamine
CID 66536614
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]-N',N'-dimethylethane-1,2-diamine
CID 66538543
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 66536552
3-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-1-ol
CID 66537016

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine (CID 66538452) is N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine is COc1ccc(Br)c(CNCCCN(C)C)c1OCc1c(Cl)cccc1Cl.
What is the InChIKey of N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is ZMXWSLFXGKGMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrCl2N2O2/c1-25(2)11-5-10-24-12-14-16(21)8-9-19(26-3)20(14)27-13-15-17(22)6-4-7-18(15)23/h4,6-9,24H,5,10-13H2,1-3H3.
What are the key properties of N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine?
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 476.24 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 66538452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).