(5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-iodophenyl)methanamine

C16H16BrClINO — CID 103220560

IUPAC(5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-iodophenyl)methanamine
SMILESCOc1c(C)cc(Br)c(C)c1C(N)c1ccc(I)c(Cl)c1
InChIInChI=1S/C16H16BrClINO/c1-8-6-11(17)9(2)14(16(8)21-3)15(20)10-4-5-13(19)12(18)7-10/h4-7,15H,20H2,1-3H3
InChIKeyYQRNXWVVECUQGV-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.38
Rot. Bonds3

About (5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-iodophenyl)methanamine

(5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-iodophenyl)methanamine (PubChem CID 103220560) has the molecular formula C16H16BrClINO and a molecular weight of 480.57 g/mol. Its IUPAC name is (5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-iodophenyl)methanamine.

Molecular Properties

Compound Name(5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-iodophenyl)methanamine
PubChem CID103220560
Molecular FormulaC16H16BrClINO
Molecular Weight480.57 g/mol
Exact Mass478.91
IUPAC Name(5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-iodophenyl)methanamine
SMILESCOc1c(C)cc(Br)c(C)c1C(N)c1ccc(I)c(Cl)c1
InChIInChI=1S/C16H16BrClINO/c1-8-6-11(17)9(2)14(16(8)21-3)15(20)10-4-5-13(19)12(18)7-10/h4-7,15H,20H2,1-3H3
InChIKeyYQRNXWVVECUQGV-UHFFFAOYSA-N
XLogP5.38
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.38
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

(3-chloro-4-iodophenyl)-(2,3,5,6-tetramethylphenyl)methanamine
CID 103219936
(3-chloro-4-iodophenyl)-(3-chloro-4-methoxyphenyl)methanamine
CID 103219970
(5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine
CID 103401379
[(3-chloro-4-iodophenyl)-(2-methoxy-3,4-dimethylphenyl)methyl]hydrazine
CID 103436374
(3-bromo-4-fluorophenyl)-(3-chloro-4-iodophenyl)methanamine
CID 103220431
(3-chloro-4-iodophenyl)-(2-chloro-4-methoxyphenyl)methanamine
CID 103220223
1-bromo-3-[bromo-(3-chloro-2-methylphenyl)methyl]-4-methoxy-2,5-dimethylbenzene
CID 107099369
1-bromo-3-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2,5-dimethylbenzene
CID 107959131
(3-bromo-4-propoxyphenyl)-(3-chloro-4-iodophenyl)methanamine
CID 103220581
(3-chloro-4-iodophenyl)-(4,5-dibromothiophen-2-yl)methanamine
CID 103220480
(3-bromo-4-methoxyphenyl)-(3-chloro-4-methylphenyl)methanamine
CID 63194534
(3-chloro-4-iodophenyl)-(2,4-dimethoxyphenyl)methanamine
CID 103215224

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-iodophenyl)methanamine?
The IUPAC name of (5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-iodophenyl)methanamine (CID 103220560) is (5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-iodophenyl)methanamine.
What is the SMILES notation for (5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-iodophenyl)methanamine?
The canonical SMILES for (5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-iodophenyl)methanamine is COc1c(C)cc(Br)c(C)c1C(N)c1ccc(I)c(Cl)c1.
What is the InChIKey of (5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-iodophenyl)methanamine?
The InChIKey is YQRNXWVVECUQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClINO/c1-8-6-11(17)9(2)14(16(8)21-3)15(20)10-4-5-13(19)12(18)7-10/h4-7,15H,20H2,1-3H3.
What are the key properties of (5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-iodophenyl)methanamine?
(5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-iodophenyl)methanamine has a molecular weight of 480.57 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-iodophenyl)methanamine is sourced from PubChem (CID 103220560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).