N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine;hydrochloride

C20H19BrCl3NO2S — CID 17056852

IUPACN-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine;hydrochloride
SMILESCOc1cc(CNCc2cccs2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C20H18BrCl2NO2S.ClH/c1-25-19-9-14(10-24-11-15-3-2-6-27-15)7-16(21)20(19)26-12-13-4-5-17(22)18(23)8-13;/h2-9,24H,10-12H2,1H3;1H
InChIKeyWHRJZXZJXWSERR-UHFFFAOYSA-N
MW523.71 g/mol
LogP7.12
Rot. Bonds8

About N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine;hydrochloride

N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine;hydrochloride (PubChem CID 17056852) has the molecular formula C20H19BrCl3NO2S and a molecular weight of 523.71 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine;hydrochloride
PubChem CID17056852
Molecular FormulaC20H19BrCl3NO2S
Molecular Weight523.71 g/mol
Exact Mass520.94
IUPAC NameN-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine;hydrochloride
SMILESCOc1cc(CNCc2cccs2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C20H18BrCl2NO2S.ClH/c1-25-19-9-14(10-24-11-15-3-2-6-27-15)7-16(21)20(19)26-12-13-4-5-17(22)18(23)8-13;/h2-9,24H,10-12H2,1H3;1H
InChIKeyWHRJZXZJXWSERR-UHFFFAOYSA-N
XLogP7.12
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.71
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 4719377
4-[[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17056900
1-bromo-5-(bromomethyl)-2-[(3,4-dichlorophenyl)methoxy]-3-methoxybenzene
CID 43622800
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17056886
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 17056821
N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 17056925
(2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 29187953
N-[[3-bromo-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine
CID 60887543
2-[2-bromo-6-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]acetamide
CID 2996906
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17292612
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 17056891
N-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
CID 4715962

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine;hydrochloride?
The IUPAC name of N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine;hydrochloride (CID 17056852) is N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine;hydrochloride?
The canonical SMILES for N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine;hydrochloride is COc1cc(CNCc2cccs2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine;hydrochloride?
The InChIKey is WHRJZXZJXWSERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrCl2NO2S.ClH/c1-25-19-9-14(10-24-11-15-3-2-6-27-15)7-16(21)20(19)26-12-13-4-5-17(22)18(23)8-13;/h2-9,24H,10-12H2,1H3;1H.
What are the key properties of N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine;hydrochloride?
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine;hydrochloride has a molecular weight of 523.71 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine;hydrochloride is sourced from PubChem (CID 17056852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).