N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine

C25H27BrClNO3 — CID 66533485

IUPACN-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
SMILESCCOc1cc(CNCCc2ccccc2OC)c(Br)cc1OCc1cccc(Cl)c1
InChIInChI=1S/C25H27BrClNO3/c1-3-30-24-14-20(16-28-12-11-19-8-4-5-10-23(19)29-2)22(26)15-25(24)31-17-18-7-6-9-21(27)13-18/h4-10,13-15,28H,3,11-12,16-17H2,1-2H3
InChIKeyLLDNZWNIUUVRLH-UHFFFAOYSA-N
MW504.85 g/mol
LogP6.42
Rot. Bonds11

About N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine

N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine (PubChem CID 66533485) has the molecular formula C25H27BrClNO3 and a molecular weight of 504.85 g/mol. Its IUPAC name is N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
PubChem CID66533485
Molecular FormulaC25H27BrClNO3
Molecular Weight504.85 g/mol
Exact Mass503.09
IUPAC NameN-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
SMILESCCOc1cc(CNCCc2ccccc2OC)c(Br)cc1OCc1cccc(Cl)c1
InChIInChI=1S/C25H27BrClNO3/c1-3-30-24-14-20(16-28-12-11-19-8-4-5-10-23(19)29-2)22(26)15-25(24)31-17-18-7-6-9-21(27)13-18/h4-10,13-15,28H,3,11-12,16-17H2,1-2H3
InChIKeyLLDNZWNIUUVRLH-UHFFFAOYSA-N
XLogP6.42
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.85
LogP ≤ 56.42
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-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66532263
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66533900
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66534294
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylbutan-1-amine
CID 66535206
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-chloro-4-methoxyaniline
CID 66541237
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66535212
2-[2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol
CID 66535164
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66530888
4-bromo-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66541479
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine
CID 66534133
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 66535724
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine
CID 66534264

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine?
The IUPAC name of N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine (CID 66533485) is N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine.
What is the SMILES notation for N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine?
The canonical SMILES for N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine is CCOc1cc(CNCCc2ccccc2OC)c(Br)cc1OCc1cccc(Cl)c1.
What is the InChIKey of N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine?
The InChIKey is LLDNZWNIUUVRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrClNO3/c1-3-30-24-14-20(16-28-12-11-19-8-4-5-10-23(19)29-2)22(26)15-25(24)31-17-18-7-6-9-21(27)13-18/h4-10,13-15,28H,3,11-12,16-17H2,1-2H3.
What are the key properties of N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine?
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine has a molecular weight of 504.85 g/mol, XLogP of 6.42, 11 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-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine is sourced from PubChem (CID 66533485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).