N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine

C19H22BrCl2NO2 — CID 66535631

IUPACN-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine
SMILESCOc1cc(CNCCc2ccc(Cl)cc2Cl)c(Br)cc1OC(C)C
InChIInChI=1S/C19H22BrCl2NO2/c1-12(2)25-19-10-16(20)14(8-18(19)24-3)11-23-7-6-13-4-5-15(21)9-17(13)22/h4-5,8-10,12,23H,6-7,11H2,1-3H3
InChIKeyRUWIKYMYJLSKQX-UHFFFAOYSA-N
MW447.20 g/mol
LogP5.88
Rot. Bonds8

About N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine

N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine (PubChem CID 66535631) has the molecular formula C19H22BrCl2NO2 and a molecular weight of 447.20 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine
PubChem CID66535631
Molecular FormulaC19H22BrCl2NO2
Molecular Weight447.20 g/mol
Exact Mass445.02
IUPAC NameN-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine
SMILESCOc1cc(CNCCc2ccc(Cl)cc2Cl)c(Br)cc1OC(C)C
InChIInChI=1S/C19H22BrCl2NO2/c1-12(2)25-19-10-16(20)14(8-18(19)24-3)11-23-7-6-13-4-5-15(21)9-17(13)22/h4-5,8-10,12,23H,6-7,11H2,1-3H3
InChIKeyRUWIKYMYJLSKQX-UHFFFAOYSA-N
XLogP5.88
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.20
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2,4-dichloroaniline
CID 66542996
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66530984
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine
CID 66534264
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 66530881
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 66534186
1-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 66534188
2-(2,4-dichlorophenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 2162369
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(1H-indol-3-yl)ethanamine
CID 66535530
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]heptan-1-amine
CID 66535665
3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-1-ol
CID 66534180
2-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 17209606
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride
CID 17209764

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine?
The IUPAC name of N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine (CID 66535631) is N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine.
What is the SMILES notation for N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine?
The canonical SMILES for N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine is COc1cc(CNCCc2ccc(Cl)cc2Cl)c(Br)cc1OC(C)C.
What is the InChIKey of N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine?
The InChIKey is RUWIKYMYJLSKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrCl2NO2/c1-12(2)25-19-10-16(20)14(8-18(19)24-3)11-23-7-6-13-4-5-15(21)9-17(13)22/h4-5,8-10,12,23H,6-7,11H2,1-3H3.
What are the key properties of N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine?
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine has a molecular weight of 447.20 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine is sourced from PubChem (CID 66535631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).