1-(2-bromo-4-ethoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine

C16H16BrClINO — CID 103220460

IUPAC1-(2-bromo-4-ethoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine
SMILESCCOc1ccc(C(NC)c2ccc(I)c(Cl)c2)c(Br)c1
InChIInChI=1S/C16H16BrClINO/c1-3-21-11-5-6-12(13(17)9-11)16(20-2)10-4-7-15(19)14(18)8-10/h4-9,16,20H,3H2,1-2H3
InChIKeyDGSHILCHSUXKIW-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.41
Rot. Bonds5

About 1-(2-bromo-4-ethoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine

1-(2-bromo-4-ethoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine (PubChem CID 103220460) has the molecular formula C16H16BrClINO and a molecular weight of 480.57 g/mol. Its IUPAC name is 1-(2-bromo-4-ethoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2-bromo-4-ethoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine
PubChem CID103220460
Molecular FormulaC16H16BrClINO
Molecular Weight480.57 g/mol
Exact Mass478.91
IUPAC Name1-(2-bromo-4-ethoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine
SMILESCCOc1ccc(C(NC)c2ccc(I)c(Cl)c2)c(Br)c1
InChIInChI=1S/C16H16BrClINO/c1-3-21-11-5-6-12(13(17)9-11)16(20-2)10-4-7-15(19)14(18)8-10/h4-9,16,20H,3H2,1-2H3
InChIKeyDGSHILCHSUXKIW-UHFFFAOYSA-N
XLogP5.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-4-methoxyphenyl)-1-(4-ethoxyphenyl)-N-methylmethanamine
CID 60786122
1-(2-bromo-4-chlorophenyl)-1-(2-bromo-4-ethoxyphenyl)-N-methylmethanamine
CID 107987565
1-(3-chloro-4-iodophenyl)-1-(5-ethoxy-3-pyridinyl)-N-methylmethanamine
CID 103216066
1-(3,4-dichlorophenyl)-1-(4-ethoxyphenyl)-N-methylmethanamine
CID 43481911
1-(5-bromo-2-chlorophenyl)-1-(4-ethoxyphenyl)-N-methylmethanamine
CID 43481853
1-(2-bromo-4-methylphenyl)-1-(3-ethoxyphenyl)-N-methylmethanamine
CID 105022239
(3-bromo-4-chlorophenyl)-(2-bromo-4-ethoxyphenyl)methanamine
CID 107998834
1-(4-bromo-2-fluorophenyl)-1-(4-ethoxyphenyl)-N-methylmethanamine
CID 43481879
1-(2-chloro-4,5-dimethylphenyl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine
CID 103220536
1-(3-chloro-4-iodophenyl)-1-(2,5-dichlorophenyl)-N-methylmethanamine
CID 103215149
1-(2,4-dibromophenyl)-1-(4-methoxyphenyl)-N-methylmethanamine
CID 107945123
2-bromo-1-[bromo-(3-chloro-4-fluorophenyl)methyl]-4-ethoxybenzene
CID 82879565

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-ethoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine?
The IUPAC name of 1-(2-bromo-4-ethoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine (CID 103220460) is 1-(2-bromo-4-ethoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(2-bromo-4-ethoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine?
The canonical SMILES for 1-(2-bromo-4-ethoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine is CCOc1ccc(C(NC)c2ccc(I)c(Cl)c2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-ethoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine?
The InChIKey is DGSHILCHSUXKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClINO/c1-3-21-11-5-6-12(13(17)9-11)16(20-2)10-4-7-15(19)14(18)8-10/h4-9,16,20H,3H2,1-2H3.
What are the key properties of 1-(2-bromo-4-ethoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine?
1-(2-bromo-4-ethoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine has a molecular weight of 480.57 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-ethoxyphenyl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine is sourced from PubChem (CID 103220460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).