N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine

C20H19BrClNO2S — CID 66535171

IUPACN-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine
SMILESCOc1cc(CNCc2cccs2)c(Br)cc1OCc1cccc(Cl)c1
InChIInChI=1S/C20H19BrClNO2S/c1-24-19-9-15(11-23-12-17-6-3-7-26-17)18(21)10-20(19)25-13-14-4-2-5-16(22)8-14/h2-10,23H,11-13H2,1H3
InChIKeyYVDKHPYNXCSIPF-UHFFFAOYSA-N
MW452.80 g/mol
LogP6.04
Rot. Bonds8

About N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine

N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine (PubChem CID 66535171) has the molecular formula C20H19BrClNO2S and a molecular weight of 452.80 g/mol. Its IUPAC name is N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine
PubChem CID66535171
Molecular FormulaC20H19BrClNO2S
Molecular Weight452.80 g/mol
Exact Mass451.00
IUPAC NameN-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine
SMILESCOc1cc(CNCc2cccs2)c(Br)cc1OCc1cccc(Cl)c1
InChIInChI=1S/C20H19BrClNO2S/c1-24-19-9-15(11-23-12-17-6-3-7-26-17)18(21)10-20(19)25-13-14-4-2-5-16(22)8-14/h2-10,23H,11-13H2,1H3
InChIKeyYVDKHPYNXCSIPF-UHFFFAOYSA-N
XLogP6.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.80
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66535212
N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine
CID 66529750
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine
CID 66534844
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylbutan-1-amine
CID 66535206
2-[2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol
CID 66535164
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dichloroaniline
CID 66543369
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66533485
4-amino-N-[2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 66535235
2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66535246
1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17290314
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1-thiophen-2-ylmethanamine;hydrochloride
CID 17290374
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-methoxyaniline
CID 66541237

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine?
The IUPAC name of N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine (CID 66535171) is N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine.
What is the SMILES notation for N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine?
The canonical SMILES for N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine is COc1cc(CNCc2cccs2)c(Br)cc1OCc1cccc(Cl)c1.
What is the InChIKey of N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine?
The InChIKey is YVDKHPYNXCSIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClNO2S/c1-24-19-9-15(11-23-12-17-6-3-7-26-17)18(21)10-20(19)25-13-14-4-2-5-16(22)8-14/h2-10,23H,11-13H2,1H3.
What are the key properties of N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine?
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine has a molecular weight of 452.80 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine is sourced from PubChem (CID 66535171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).